(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid

C14H18N2O5 — CID 107821764

IUPAC(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid
SMILESCN(CC(=O)N[C@@H](CCO)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C14H18N2O5/c1-16(13(19)10-5-3-2-4-6-10)9-12(18)15-11(7-8-17)14(20)21/h2-6,11,17H,7-9H2,1H3,(H,15,18)(H,20,21)/t11-/m0/s1
InChIKeySUKWPWNDFZASBH-NSHDSACASA-N
MW294.31 g/mol
LogP-0.29
Rot. Bonds7

About (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 107821764) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID107821764
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid
SMILESCN(CC(=O)N[C@@H](CCO)C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C14H18N2O5/c1-16(13(19)10-5-3-2-4-6-10)9-12(18)15-11(7-8-17)14(20)21/h2-6,11,17H,7-9H2,1H3,(H,15,18)(H,20,21)/t11-/m0/s1
InChIKeySUKWPWNDFZASBH-NSHDSACASA-N
XLogP-0.29
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556
N-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-oxoethyl]-N-methylbenzamide
CID 106164142
N-[2-[(5-hydroxy-4-methylpentyl)amino]-2-oxoethyl]-N-methylbenzamide
CID 103862344
4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 61242923
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554
3-[[2-[benzoyl(methyl)amino]acetyl]amino]-2-methoxypropanoic acid
CID 106107222
(2S)-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]hexanoic acid
CID 107144518
4-hydroxy-2-[[2-(2-hydroxyphenyl)acetyl]amino]butanoic acid
CID 80741384
N-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N-methylbenzamide
CID 115877489
4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
CID 62478757
(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 123752589
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 6992492

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid (CID 107821764) is (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid is CN(CC(=O)N[C@@H](CCO)C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is SUKWPWNDFZASBH-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-16(13(19)10-5-3-2-4-6-10)9-12(18)15-11(7-8-17)14(20)21/h2-6,11,17H,7-9H2,1H3,(H,15,18)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107821764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).