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

C12H16N2O3 — CID 68969553

IUPAC2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)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
InChIKeyOMNVYXHOSHNURL-PEHGTWAWSA-N
MW236.27 g/mol
LogP0.15
Rot. Bonds5

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

2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 68969553) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
PubChem CID68969553
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)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
InChIKeyOMNVYXHOSHNURL-PEHGTWAWSA-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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Related Compounds

2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 145453649
3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18233447
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18240137
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-pyridin-4-ylpropanoic acid
CID 91438013
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18233467
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18234452

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid (CID 68969553) is 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid is C[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is OMNVYXHOSHNURL-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)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 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid?
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic 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 2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 68969553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).