3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid

C14H19NO3 — CID 15546984

IUPAC3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(C(=O)CC(=O)O)[C@@H](C)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-10(2)15(13(16)9-14(17)18)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyDBHRKEYVXKSSLT-NSHDSACASA-N
MW249.31 g/mol
LogP2.46
Rot. Bonds5

About 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid

3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid (PubChem CID 15546984) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
PubChem CID15546984
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(C(=O)CC(=O)O)[C@@H](C)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-10(2)15(13(16)9-14(17)18)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyDBHRKEYVXKSSLT-NSHDSACASA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1-phenylethyl)-N-propan-2-ylacetamide
CID 117059844
N,N-bis[(1R)-1-phenylethyl]acetamide
CID 10706954
3-[2-methylpropyl(1-phenylethyl)amino]propanoic acid
CID 82328958
3-[di(propan-2-yl)amino]-3-oxopropanoic acid;N,N-di(propan-2-yl)propanamide
CID 158012877
(2S)-2-amino-N,N-bis[(1S)-1-phenylethyl]propanamide
CID 101049938
3-[1-phenylethyl(propanoyl)amino]propanoic acid
CID 82323265
(2R)-2-phenyl-N,N-di(propan-2-yl)propanamide
CID 15064517
3-[cycloheptyl(1-phenylethyl)amino]propanoic acid
CID 82328438
N-hydroxy-N-(1-phenylethyl)propanamide
CID 73083140
N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
2-[(2-bromoacetyl)-[(1R)-1-phenylethyl]amino]acetic acid
CID 146503084
3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
CID 159488647

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid (CID 15546984) is 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid is CC(C)N(C(=O)CC(=O)O)[C@@H](C)c1ccccc1.
What is the InChIKey of 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is DBHRKEYVXKSSLT-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)15(13(16)9-14(17)18)11(3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid?
3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 15546984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).