(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid

C15H20N2O4 — CID 40551618

IUPAC(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(2)14(15(20)21)17-13(19)9-16-12(18)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyWNRRELKBSSUWMK-AWEZNQCLSA-N
MW292.33 g/mol
LogP0.57
Rot. Bonds7

About (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid (PubChem CID 40551618) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
PubChem CID40551618
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(2)14(15(20)21)17-13(19)9-16-12(18)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyWNRRELKBSSUWMK-AWEZNQCLSA-N
XLogP0.57
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18223206
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
3-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-[(2-phenylacetyl)amino]butanamide
CID 84941976
(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042
(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 55437912
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
N-[2-[2-(methylamino)propylamino]-2-oxoethyl]-2-phenylacetamide
CID 120829825

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid (CID 40551618) is (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)CNC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid?
The InChIKey is WNRRELKBSSUWMK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)14(15(20)21)17-13(19)9-16-12(18)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 40551618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).