(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid

C17H23NO5 — CID 22877104

IUPAC(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC1(OC(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO5/c1-17(10-6-3-7-11-17)23-16(22)18-13(14(19)15(20)21)12-8-4-2-5-9-12/h2,4-5,8-9,13-14,19H,3,6-7,10-11H2,1H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyJYCKKCHDMQBXAW-UONOGXRCSA-N
MW321.37 g/mol
LogP2.62
Rot. Bonds5

About (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid

(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 22877104) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID22877104
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC1(OC(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO5/c1-17(10-6-3-7-11-17)23-16(22)18-13(14(19)15(20)21)12-8-4-2-5-9-12/h2,4-5,8-9,13-14,19H,3,6-7,10-11H2,1H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1
InChIKeyJYCKKCHDMQBXAW-UONOGXRCSA-N
XLogP2.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid (CID 22877104) is (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid is CC1(OC(=O)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O)CCCCC1.
What is the InChIKey of (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is JYCKKCHDMQBXAW-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(10-6-3-7-11-17)23-16(22)18-13(14(19)15(20)21)12-8-4-2-5-9-12/h2,4-5,8-9,13-14,19H,3,6-7,10-11H2,1H3,(H,18,22)(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid?
(2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-3-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22877104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).