(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C18H16N2O4 — CID 22309246

IUPAC(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1ccccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O4/c19-11-15-9-5-4-8-14(15)10-16(17(21)22)20-18(23)24-12-13-6-2-1-3-7-13/h1-9,16H,10,12H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyFYMYTJVKIJDDOQ-INIZCTEOSA-N
MW324.34 g/mol
LogP2.48
Rot. Bonds6

About (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 22309246) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID22309246
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESN#Cc1ccccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H16N2O4/c19-11-15-9-5-4-8-14(15)10-16(17(21)22)20-18(23)24-12-13-6-2-1-3-7-13/h1-9,16H,10,12H2,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyFYMYTJVKIJDDOQ-INIZCTEOSA-N
XLogP2.48
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309245
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 59254472
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 22309246) is (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is N#Cc1ccccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is FYMYTJVKIJDDOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-11-15-9-5-4-8-14(15)10-16(17(21)22)20-18(23)24-12-13-6-2-1-3-7-13/h1-9,16H,10,12H2,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22309246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).