2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid

C24H32FN5O8 — CID 118608145

IUPAC2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid
SMILESCc1ccc(CNC(=O)C(COCCN(C)C(=O)O)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)c(F)c1
InChIInChI=1S/C24H32FN5O8/c1-13-5-6-16(17(25)9-13)11-26-21(32)19(12-37-8-7-30(4)24(35)36)27-23(34)20(15(3)31)28-22(33)18-10-14(2)38-29-18/h5-6,9-10,15,19-20,31H,7-8,11-12H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,35,36)/t15-,19?,20+/m1/s1
InChIKeyJLWGFRNKYAFSIS-XGNLNOIOSA-N
MW537.55 g/mol
LogP0.34
Rot. Bonds13

About 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid

2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid (PubChem CID 118608145) has the molecular formula C24H32FN5O8 and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid
PubChem CID118608145
Molecular FormulaC24H32FN5O8
Molecular Weight537.55 g/mol
Exact Mass537.22
IUPAC Name2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid
SMILESCc1ccc(CNC(=O)C(COCCN(C)C(=O)O)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)c(F)c1
InChIInChI=1S/C24H32FN5O8/c1-13-5-6-16(17(25)9-13)11-26-21(32)19(12-37-8-7-30(4)24(35)36)27-23(34)20(15(3)31)28-22(33)18-10-14(2)38-29-18/h5-6,9-10,15,19-20,31H,7-8,11-12H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,35,36)/t15-,19?,20+/m1/s1
InChIKeyJLWGFRNKYAFSIS-XGNLNOIOSA-N
XLogP0.34
TPSA183.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid with MolForge

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Related Compounds

N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118608036
N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
CID 135258051
2-cyano-N-[2-[(2S)-2-[[(2S,3R)-2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide
CID 118608081
2-cyano-N-[2-[2-[[2-(2,2-dimethylpropanoylamino)-3-hydroxybutanoyl]amino]-3-[(2-fluoro-4-methylphenyl)methylamino]-3-oxopropoxy]ethyl]-N,4-dimethylpent-2-enamide
CID 135236816
N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118617967
N-[(2S,3R)-1-[[(2S)-1-[(2-fluoro-4-methylphenyl)methylamino]-3-[2-(methylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 118608007
N-[(2S,3R)-1-[[3-(4-formylphenoxy)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 135236668
2-[[(2S)-3-methoxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]acetic acid
CID 155374949
N-[(2S,3R)-1-[[3-[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 135236596
N-[(2S,3R)-3-hydroxy-1-[[(2S)-3-[4-[(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 140887999
N-[(2S,3R)-1-[[(2S)-3-[4-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 118608133
N-[(2S)-1-[[(2S)-1-[[(2S)-3-(2-fluorophenyl)-1-(1-methylcyclopropyl)-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-3-methoxy-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 59217683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid?
The IUPAC name of 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid (CID 118608145) is 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid is Cc1ccc(CNC(=O)C(COCCN(C)C(=O)O)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)c(F)c1.
What is the InChIKey of 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid?
The InChIKey is JLWGFRNKYAFSIS-XGNLNOIOSA-N. The full InChI is InChI=1S/C24H32FN5O8/c1-13-5-6-16(17(25)9-13)11-26-21(32)19(12-37-8-7-30(4)24(35)36)27-23(34)20(15(3)31)28-22(33)18-10-14(2)38-29-18/h5-6,9-10,15,19-20,31H,7-8,11-12H2,1-4H3,(H,26,32)(H,27,34)(H,28,33)(H,35,36)/t15-,19?,20+/m1/s1.
What are the key properties of 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid?
2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid has a molecular weight of 537.55 g/mol, XLogP of 0.34, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluoro-4-methylphenyl)methylamino]-2-[[(2S,3R)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-oxopropoxy]ethyl-methylcarbamic acid is sourced from PubChem (CID 118608145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).