4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate

C14H18NO3- — CID 2223864

IUPAC4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
SMILESC[C@@H](CCc1ccccc1)NC(=O)CCC(=O)[O-]
InChIInChI=1S/C14H19NO3/c1-11(15-13(16)9-10-14(17)18)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyQBHPCIWSMMDBAD-NSHDSACASA-M
MW248.30 g/mol
LogP0.65
Rot. Bonds7

About 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate

4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate (PubChem CID 2223864) has the molecular formula C14H18NO3- and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate.

Molecular Properties

Compound Name4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
PubChem CID2223864
Molecular FormulaC14H18NO3-
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
SMILESC[C@@H](CCc1ccccc1)NC(=O)CCC(=O)[O-]
InChIInChI=1S/C14H19NO3/c1-11(15-13(16)9-10-14(17)18)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1
InChIKeyQBHPCIWSMMDBAD-NSHDSACASA-M
XLogP0.65
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
3-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 4172358
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-(2-amino-2-oxoethyl)-N'-(4-phenylbutan-2-yl)butanediamide
CID 51362452
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
3-ethoxy-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7372940

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate?
The IUPAC name of 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate (CID 2223864) is 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate.
What is the SMILES notation for 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate?
The canonical SMILES for 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate is C[C@@H](CCc1ccccc1)NC(=O)CCC(=O)[O-].
What is the InChIKey of 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate?
The InChIKey is QBHPCIWSMMDBAD-NSHDSACASA-M. The full InChI is InChI=1S/C14H19NO3/c1-11(15-13(16)9-10-14(17)18)7-8-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/p-1/t11-/m0/s1.
What are the key properties of 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate?
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate has a molecular weight of 248.30 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate is sourced from PubChem (CID 2223864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).