3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid

C14H20N2O3 — CID 104984129

IUPAC3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-10(9-13(17)18)16-14(19)12(15)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,15H2,1H3,(H,16,19)(H,17,18)/t10?,12-/m0/s1
InChIKeyNMNWUXDTLBHAJB-KFJBMODSSA-N
MW264.32 g/mol
LogP0.93
Rot. Bonds7

About 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid

3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid (PubChem CID 104984129) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
PubChem CID104984129
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-10(9-13(17)18)16-14(19)12(15)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,15H2,1H3,(H,16,19)(H,17,18)/t10?,12-/m0/s1
InChIKeyNMNWUXDTLBHAJB-KFJBMODSSA-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 ≤ 500264.32
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
(2S)-2-amino-N-(4-methylsulfanylbutan-2-yl)-4-phenylbutanamide
CID 104984814
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2S)-2-amino-N-(4-methylsulfinylbutan-2-yl)-4-phenylbutanamide
CID 104984835
3-[(2-amino-4-phenylbutanoyl)amino]hexanoic acid
CID 114929257
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]hexanoic acid
CID 104984718
4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
CID 114929069
(2R)-2-amino-N-(4-phenylbutan-2-yl)propanamide
CID 14620809
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
2-amino-N-(3-ethylpentan-2-yl)-4-phenylbutanamide
CID 114928414
3-amino-4-[4-(4-hydroxyphenyl)butan-2-ylamino]-4-oxobutanoic acid
CID 64896095

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid (CID 104984129) is 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid?
The InChIKey is NMNWUXDTLBHAJB-KFJBMODSSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(9-13(17)18)16-14(19)12(15)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,15H2,1H3,(H,16,19)(H,17,18)/t10?,12-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid?
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid has a molecular weight of 264.32 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-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 104984129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).