(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid

C12H16N2O3 — CID 5488196

IUPAC(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyMIDZLCFIAINOQN-WPRPVWTQSA-N
MW236.27 g/mol
LogP0.15
Rot. Bonds5

About (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 5488196) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid
PubChem CID5488196
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyMIDZLCFIAINOQN-WPRPVWTQSA-N
XLogP0.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.15
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-amino-3-phenylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid (CID 5488196) is (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid?
The InChIKey is MIDZLCFIAINOQN-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(12(16)17)14-11(15)10(13)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.15, 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-amino-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 5488196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).