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

C12H15NO4 — CID 11075454

IUPAC(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(14)11(15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyIIRJJZHHNGABMQ-WPRPVWTQSA-N
MW237.26 g/mol
LogP0.18
Rot. Bonds5

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

(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11075454) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid
PubChem CID11075454
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(14)11(15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyIIRJJZHHNGABMQ-WPRPVWTQSA-N
XLogP0.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid (CID 11075454) is (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid is C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is IIRJJZHHNGABMQ-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)11(15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.18, 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-phenylpropanoic acid is sourced from PubChem (CID 11075454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).