(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid

C14H18N2O4 — CID 11054996

IUPAC(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(2)12(14(19)20)16-11(17)8-15-13(18)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyKPCYGCNBGPRBBS-LBPRGKRZSA-N
MW278.31 g/mol
LogP0.64
Rot. Bonds6

About (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid

(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid (PubChem CID 11054996) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
PubChem CID11054996
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(2)12(14(19)20)16-11(17)8-15-13(18)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t12-/m0/s1
InChIKeyKPCYGCNBGPRBBS-LBPRGKRZSA-N
XLogP0.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
(2S)-3-methyl-2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 73353110
2-[(2-benzamidoacetyl)amino]propanedioic acid
CID 44626300
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
2-[(2-benzamidoacetyl)amino]-2-phenylacetic acid
CID 132917045
N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031754
(2R)-2-(2-benzamidoacetyl)sulfanylpropanoic acid
CID 2733148
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid (CID 11054996) is (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid?
The InChIKey is KPCYGCNBGPRBBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(2)12(14(19)20)16-11(17)8-15-13(18)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,15,18)(H,16,17)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 11054996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).