(2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid

C11H13NO4 — CID 88696539

IUPAC(2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid
SMILES[2H]N(CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1/i/hD
InChIKeyFVQDAMVODWHNOJ-XDACSXLQSA-N
MW224.23 g/mol
LogP0.36
Rot. Bonds6

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

(2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid (PubChem CID 88696539) has the molecular formula C11H13NO4 and a molecular weight of 224.23 g/mol. Its IUPAC name is (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid
PubChem CID88696539
Molecular FormulaC11H13NO4
Molecular Weight224.23 g/mol
Exact Mass224.09
IUPAC Name(2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid
SMILES[2H]N(CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1/i/hD
InChIKeyFVQDAMVODWHNOJ-XDACSXLQSA-N
XLogP0.36
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
CID 175223992
CID 175223992
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 71819130
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid (CID 88696539) is (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid is [2H]N(CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid?
The InChIKey is FVQDAMVODWHNOJ-XDACSXLQSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16)/t9-/m0/s1/i/hD.
What are the key properties of (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid?
(2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid has a molecular weight of 224.23 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[carboxymethyl(deuterio)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 88696539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).