2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid

C11H14N2O3 — CID 142690110

IUPAC2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
SMILES[2H]N[C@@H](C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14N2O3/c1-7(12)10(14)13-9(11(15)16)8-5-3-2-4-6-8/h2-7,9H,12H2,1H3,(H,13,14)(H,15,16)/t7-,9?/m0/s1/i/hD
InChIKeyLTVCLBDOGFPMTC-VJZAYZFHSA-N
MW223.25 g/mol
LogP0.28
Rot. Bonds5

About 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid

2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid (PubChem CID 142690110) has the molecular formula C11H14N2O3 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
PubChem CID142690110
Molecular FormulaC11H14N2O3
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
SMILES[2H]N[C@@H](C)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C11H14N2O3/c1-7(12)10(14)13-9(11(15)16)8-5-3-2-4-6-8/h2-7,9H,12H2,1H3,(H,13,14)(H,15,16)/t7-,9?/m0/s1/i/hD
InChIKeyLTVCLBDOGFPMTC-VJZAYZFHSA-N
XLogP0.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
(2S)-2-amino-N-(2-amino-2-oxo-1-phenylethyl)propanamide
CID 119276132
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 65227274
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
CID 119372607
(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetic acid
CID 104897066
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid (CID 142690110) is 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid is [2H]N[C@@H](C)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid?
The InChIKey is LTVCLBDOGFPMTC-VJZAYZFHSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(12)10(14)13-9(11(15)16)8-5-3-2-4-6-8/h2-7,9H,12H2,1H3,(H,13,14)(H,15,16)/t7-,9?/m0/s1/i/hD.
What are the key properties of 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid?
2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid has a molecular weight of 223.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 142690110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).