(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid

C13H16N2O5 — CID 107832949

IUPAC(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid
SMILESCC(NC(=O)c1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8(11(17)14-7-10(16)13(19)20)15-12(18)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t8?,10-/m0/s1
InChIKeyZWMWXRSTDHNJQH-HTLJXXAVSA-N
MW280.28 g/mol
LogP-0.63
Rot. Bonds6

About (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid

(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid (PubChem CID 107832949) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid
PubChem CID107832949
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid
SMILESCC(NC(=O)c1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H16N2O5/c1-8(11(17)14-7-10(16)13(19)20)15-12(18)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t8?,10-/m0/s1
InChIKeyZWMWXRSTDHNJQH-HTLJXXAVSA-N
XLogP-0.63
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]benzamide
CID 42909871
N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 68732786
N-[1-(1,3-dihydroxypropan-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 65315325
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]benzamide
CID 673653
N-[1-oxo-1-[[(E)-pent-3-enyl]amino]propan-2-yl]benzamide
CID 115628431
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102099
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 94102098
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876
N-[1-[(5-hydroxy-4-methylpentyl)amino]-1-oxopropan-2-yl]benzamide
CID 103861524

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid (CID 107832949) is (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid is CC(NC(=O)c1ccccc1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid?
The InChIKey is ZWMWXRSTDHNJQH-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8(11(17)14-7-10(16)13(19)20)15-12(18)9-5-3-2-4-6-9/h2-6,8,10,16H,7H2,1H3,(H,14,17)(H,15,18)(H,19,20)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid?
(2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-benzamidopropanoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 107832949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).