2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid

C19H30N4O4 — CID 146637688

IUPAC2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](N)C(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H30N4O4/c1-5-12(2)15(21-3)17(24)22-16(20)18(25)23(4)14(19(26)27)11-13-9-7-6-8-10-13/h6-10,12,14-16,21H,5,11,20H2,1-4H3,(H,22,24)(H,26,27)/t12?,14?,15-,16+/m0/s1
InChIKeyPZFCQSULBWIHFP-DISOXQEGSA-N
MW378.47 g/mol
LogP0.18
Rot. Bonds10

About 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid

2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 146637688) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
PubChem CID146637688
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid
SMILESCCC(C)[C@H](NC)C(=O)N[C@@H](N)C(=O)N(C)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H30N4O4/c1-5-12(2)15(21-3)17(24)22-16(20)18(25)23(4)14(19(26)27)11-13-9-7-6-8-10-13/h6-10,12,14-16,21H,5,11,20H2,1-4H3,(H,22,24)(H,26,27)/t12?,14?,15-,16+/m0/s1
InChIKeyPZFCQSULBWIHFP-DISOXQEGSA-N
XLogP0.18
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-[(2-acetamido-3-methylpentanoyl)-methylamino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-3-phenylpropanoic acid
CID 163153476
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 139586870
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2R)-N,3-dimethyl-2-(methylamino)-N-[(2R)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]butanamide
CID 73331912
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232398
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyl-2-(methylamino)butanamide
CID 139591164

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid (CID 146637688) is 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid is CCC(C)[C@H](NC)C(=O)N[C@@H](N)C(=O)N(C)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is PZFCQSULBWIHFP-DISOXQEGSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-5-12(2)15(21-3)17(24)22-16(20)18(25)23(4)14(19(26)27)11-13-9-7-6-8-10-13/h6-10,12,14-16,21H,5,11,20H2,1-4H3,(H,22,24)(H,26,27)/t12?,14?,15-,16+/m0/s1.
What are the key properties of 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid?
2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 378.47 g/mol, XLogP of 0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 146637688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).