2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid

C22H31N3O6 — CID 138470732

IUPAC2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(=O)CCNC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C22H31N3O6/c1-5-14(2)18(20(29)25-22(3,4)21(30)31)24-19(28)16(26)11-12-23-17(27)13-15-9-7-6-8-10-15/h6-10,14,18H,5,11-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t14-,18-/m0/s1
InChIKeyGJUSFJBCZQHLGR-KSSFIOAISA-N
MW433.51 g/mol
LogP0.81
Rot. Bonds12

About 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid

2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 138470732) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
PubChem CID138470732
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)C(=O)CCNC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C22H31N3O6/c1-5-14(2)18(20(29)25-22(3,4)21(30)31)24-19(28)16(26)11-12-23-17(27)13-15-9-7-6-8-10-15/h6-10,14,18H,5,11-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t14-,18-/m0/s1
InChIKeyGJUSFJBCZQHLGR-KSSFIOAISA-N
XLogP0.81
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-phenyl-3-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138480863
2-methyl-2-[[3-methyl-2-[[3-[[3-(3-methylphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-2-oxobutanoyl]amino]pentanoyl]amino]propanoic acid
CID 138470505
2-methyl-2-[[(3S)-3-methyl-2-[[2-oxo-3-[[(2S)-2-[(2-phenylacetyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoic acid
CID 138480847
(5S,6S)-5-[[(7S)-2,6-dioxo-8-phenyl-7-[(2-phenylacetyl)amino]octanoyl]amino]-2,2,6-trimethyl-4-oxooctanoic acid
CID 147780233
N-[(4S)-4-methyl-2-oxohexan-3-yl]-2-phenylacetamide
CID 142272492
(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
CID 10403882
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
(1-anilino-1-oxopropan-2-yl) 3-[(2-phenylacetyl)amino]propanoate
CID 46695851
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
2-[(2-phenylacetyl)amino]ethyl 2,2-dimethylbutanoate
CID 159462856
methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 23345289

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid (CID 138470732) is 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)C(=O)CCNC(=O)Cc1ccccc1)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is GJUSFJBCZQHLGR-KSSFIOAISA-N. The full InChI is InChI=1S/C22H31N3O6/c1-5-14(2)18(20(29)25-22(3,4)21(30)31)24-19(28)16(26)11-12-23-17(27)13-15-9-7-6-8-10-15/h6-10,14,18H,5,11-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t14-,18-/m0/s1.
What are the key properties of 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid?
2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 433.51 g/mol, XLogP of 0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(2S,3S)-3-methyl-2-[[2-oxo-4-[(2-phenylacetyl)amino]butanoyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 138470732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).