3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid

C14H20N2O3 — CID 54308046

IUPAC3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
SMILESCCC(Cc1ccccc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-11(8-10-6-4-3-5-7-10)16-14(19)12(15)9-13(17)18/h3-7,11-12H,2,8-9,15H2,1H3,(H,16,19)(H,17,18)
InChIKeySIXSBZCTRDJENX-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.93
Rot. Bonds7

About 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid

3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid (PubChem CID 54308046) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
PubChem CID54308046
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid
SMILESCCC(Cc1ccccc1)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-11(8-10-6-4-3-5-7-10)16-14(19)12(15)9-13(17)18/h3-7,11-12H,2,8-9,15H2,1H3,(H,16,19)(H,17,18)
InChIKeySIXSBZCTRDJENX-UHFFFAOYSA-N
XLogP0.93
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314
[(2S)-1-phenylbutan-2-yl]urea
CID 7452634
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
CID 67746832
CID 88626910
CID 88626910
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 107861017
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid (CID 54308046) is 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid is CCC(Cc1ccccc1)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid?
The InChIKey is SIXSBZCTRDJENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-11(8-10-6-4-3-5-7-10)16-14(19)12(15)9-13(17)18/h3-7,11-12H,2,8-9,15H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid?
3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid has a molecular weight of 264.33 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(1-phenylbutan-2-ylamino)butanoic acid is sourced from PubChem (CID 54308046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).