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

C16H21NO6 — CID 6453829

IUPAC(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyUUGORLVQLJSWBX-LBPRGKRZSA-N
MW323.34 g/mol
LogP2.35
Rot. Bonds6

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

(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid (PubChem CID 6453829) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid
PubChem CID6453829
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyUUGORLVQLJSWBX-LBPRGKRZSA-N
XLogP2.35
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid?
The IUPAC name of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid (CID 6453829) is (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid.
What is the SMILES notation for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid?
The canonical SMILES for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid?
The InChIKey is UUGORLVQLJSWBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-10-13(18)19)14(20)22-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid?
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid has a molecular weight of 323.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 6453829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).