(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate

C12H14NO4- — CID 155802542

IUPAC(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate
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)/p-1/t8-,10-/m0/s1
InChIKeyIIRJJZHHNGABMQ-WPRPVWTQSA-M
MW236.25 g/mol
LogP-1.16
Rot. Bonds5

About (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 155802542) has the molecular formula C12H14NO4- and a molecular weight of 236.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate
PubChem CID155802542
Molecular FormulaC12H14NO4-
Molecular Weight236.25 g/mol
Exact Mass236.09
IUPAC Name(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate
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)/p-1/t8-,10-/m0/s1
InChIKeyIIRJJZHHNGABMQ-WPRPVWTQSA-M
XLogP-1.16
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate (CID 155802542) is (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate 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-phenylpropanoate?
The InChIKey is IIRJJZHHNGABMQ-WPRPVWTQSA-M. 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)/p-1/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 236.25 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 155802542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).