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

C13H18N2O4 — CID 107835779

IUPAC(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
SMILESNC(CCc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O4/c14-10(7-6-9-4-2-1-3-5-9)12(17)15-8-11(16)13(18)19/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/t10?,11-/m0/s1
InChIKeyMFLGITUKVFSIBI-DTIOYNMSSA-N
MW266.30 g/mol
LogP-0.49
Rot. Bonds7

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

(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107835779) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
PubChem CID107835779
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid
SMILESNC(CCc1ccccc1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O4/c14-10(7-6-9-4-2-1-3-5-9)12(17)15-8-11(16)13(18)19/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/t10?,11-/m0/s1
InChIKeyMFLGITUKVFSIBI-DTIOYNMSSA-N
XLogP-0.49
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2R)-2-hydroxy-4-(hydroxyamino)-4-oxobutyl]-4-phenylbutanamide
CID 87102990
(2S)-2-amino-4-phenyl-N-(2,3,3-trimethylbutyl)butanamide
CID 104984745
4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
CID 114929069
2-amino-N-(2-amino-2-oxoethyl)-4-phenylbutanamide
CID 114924624
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-amino-N-but-2-ynyl-4-phenylbutanamide
CID 114929350
(2S)-2-amino-N-(2-chloroprop-2-enyl)-4-phenylbutanamide
CID 104984800
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide
CID 104984212

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid (CID 107835779) is (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid is NC(CCc1ccccc1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is MFLGITUKVFSIBI-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10(7-6-9-4-2-1-3-5-9)12(17)15-8-11(16)13(18)19/h1-5,10-11,16H,6-8,14H2,(H,15,17)(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 266.30 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-amino-4-phenylbutanoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).