(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

C16H23NO4 — CID 46237030

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyVPUKBWPBMROHJH-ZDUSSCGKSA-N
MW293.36 g/mol
LogP2.99
Rot. Bonds6

About (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (PubChem CID 46237030) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
PubChem CID46237030
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyVPUKBWPBMROHJH-ZDUSSCGKSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid (CID 46237030) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)Cc1ccccc1.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
The InChIKey is VPUKBWPBMROHJH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 46237030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).