(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid

C14H18N2O4 — CID 70092692

IUPAC(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(17)16-12(7-10-5-3-2-4-6-10)14(20)11(15)8-13(18)19/h2-6,11-12H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyZFUNDNDRUOHKIL-PXYINDEMSA-N
MW278.31 g/mol
LogP0.10
Rot. Bonds7

About (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid

(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid (PubChem CID 70092692) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid
PubChem CID70092692
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid
SMILESCC(=O)NC(Cc1ccccc1)C(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H18N2O4/c1-9(17)16-12(7-10-5-3-2-4-6-10)14(20)11(15)8-13(18)19/h2-6,11-12H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1
InChIKeyZFUNDNDRUOHKIL-PXYINDEMSA-N
XLogP0.10
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-3-oxo-1-phenylpentan-2-yl)acetamide
CID 19002966
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-[(2S)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 2802422
fluoro 2-acetamido-3-phenylpropanoate
CID 171034994
(5S)-5-acetamido-2,4-dioxo-6-phenylhexanoic acid
CID 101050803
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
CID 88626910
CID 88626910
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(3S)-3-amino-4-oxo-6-phenyl-5-(3-phenylpropylsulfonylamino)hexanoic acid
CID 154445983
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658

Frequently Asked Questions

What is the IUPAC name of (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid?
The IUPAC name of (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid (CID 70092692) is (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid.
What is the SMILES notation for (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid?
The canonical SMILES for (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid is CC(=O)NC(Cc1ccccc1)C(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid?
The InChIKey is ZFUNDNDRUOHKIL-PXYINDEMSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9(17)16-12(7-10-5-3-2-4-6-10)14(20)11(15)8-13(18)19/h2-6,11-12H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid?
(3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-acetamido-3-amino-4-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 70092692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).