2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid

C12H15NO4 — CID 155261941

IUPAC2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17)/t8-,10?/m0/s1
InChIKeyMSBSJGQKNVMMQB-PEHGTWAWSA-N
MW237.25 g/mol
LogP0.75
Rot. Bonds6

About 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid

2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid (PubChem CID 155261941) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
PubChem CID155261941
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17)/t8-,10?/m0/s1
InChIKeyMSBSJGQKNVMMQB-PEHGTWAWSA-N
XLogP0.75
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[(1-fluoro-2-oxopropyl)amino]-3-phenylpropanoic acid
CID 139761014
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-2-[[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 15172733
3-phenyl-2-[[(2S)-1,1,1-trideuterio-3-ethoxy-3-oxopropan-2-yl]amino]propanoic acid
CID 164810275
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-(1-phenylpentan-2-ylamino)propanoic acid
CID 122035581

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid (CID 155261941) is 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid is C[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
The InChIKey is MSBSJGQKNVMMQB-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17)/t8-,10?/m0/s1.
What are the key properties of 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid?
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 155261941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).