(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H23NO4 — CID 2761607

IUPAC(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyKAHQBNUMNOJEPZ-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.91
Rot. Bonds5

About (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 2761607) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID2761607
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyKAHQBNUMNOJEPZ-ZDUSSCGKSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 2761607) is (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is KAHQBNUMNOJEPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 2761607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).