(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid

C13H17NO4 — CID 176961834

IUPAC(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@H](NC(=O)[C@H](C)O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(10-6-4-3-5-7-10)11(13(17)18)14-12(16)9(2)15/h3-9,11,15H,1-2H3,(H,14,16)(H,17,18)/t8?,9-,11-/m0/s1
InChIKeyLEJCVVVWZRFALU-PCFYAGROSA-N
MW251.28 g/mol
LogP0.74
Rot. Bonds5

About (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid

(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid (PubChem CID 176961834) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
PubChem CID176961834
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)[C@H](NC(=O)[C@H](C)O)C(=O)O
InChIInChI=1S/C13H17NO4/c1-8(10-6-4-3-5-7-10)11(13(17)18)14-12(16)9(2)15/h3-9,11,15H,1-2H3,(H,14,16)(H,17,18)/t8?,9-,11-/m0/s1
InChIKeyLEJCVVVWZRFALU-PCFYAGROSA-N
XLogP0.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-phenylbutanoic acid
CID 14036079
(2S)-2-benzamido-3-phenylbutanoic acid
CID 18652423
2-hydrazinyl-3-phenylbutanoic acid
CID 55280832
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(1-chloro-2-phenylpropyl)carbamic acid
CID 70569655
2-methyl-3-phenyl-N-propan-2-ylbutanamide
CID 134975619
(2S,3S)-3-hydroxy-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]butanoic acid
CID 25491475
N,N-dimethyl-2-(methylamino)-3-phenylbutanamide
CID 16748884
2-(4-fluoroanilino)-3-phenylbutanoic acid
CID 61305744
2-methyl-3-phenylbutanoic acid
CID 29759
2-amino-N-methyl-3-phenylbutanamide
CID 70068325
(2R)-2-[[(2R)-2-hydroxy-2-phenylacetyl]amino]propanoic acid
CID 14503812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid (CID 176961834) is (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid is CC(c1ccccc1)[C@H](NC(=O)[C@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid?
The InChIKey is LEJCVVVWZRFALU-PCFYAGROSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(10-6-4-3-5-7-10)11(13(17)18)14-12(16)9(2)15/h3-9,11,15H,1-2H3,(H,14,16)(H,17,18)/t8?,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid?
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid is sourced from PubChem (CID 176961834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).