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

C18H25NO5 — CID 154034502

IUPAC(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
SMILESCC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1C
InChIInChI=1S/C18H25NO5/c1-11-8-6-7-9-13(11)14(12(2)20)10-15(16(21)22)19-17(23)24-18(3,4)5/h6-9,14-15H,10H2,1-5H3,(H,19,23)(H,21,22)/t14?,15-/m0/s1
InChIKeySMPASFOLVMZJJR-LOACHALJSA-N
MW335.40 g/mol
LogP3.04
Rot. Bonds6

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

(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid (PubChem CID 154034502) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
PubChem CID154034502
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
SMILESCC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1C
InChIInChI=1S/C18H25NO5/c1-11-8-6-7-9-13(11)14(12(2)20)10-15(16(21)22)19-17(23)24-18(3,4)5/h6-9,14-15H,10H2,1-5H3,(H,19,23)(H,21,22)/t14?,15-/m0/s1
InChIKeySMPASFOLVMZJJR-LOACHALJSA-N
XLogP3.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid with MolForge

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 14606139
(2R)-3-(2,3-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 73013228
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
4-benzyl-5-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68994839
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-3-(2-ethyl-6-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16737554
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(N-phenylanilino)propanoic acid
CID 68845700
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid?
The IUPAC name of (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid (CID 154034502) is (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid.
What is the SMILES notation for (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid?
The canonical SMILES for (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid is CC(=O)C(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1C.
What is the InChIKey of (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid?
The InChIKey is SMPASFOLVMZJJR-LOACHALJSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11-8-6-7-9-13(11)14(12(2)20)10-15(16(21)22)19-17(23)24-18(3,4)5/h6-9,14-15H,10H2,1-5H3,(H,19,23)(H,21,22)/t14?,15-/m0/s1.
What are the key properties of (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid?
(2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid is sourced from PubChem (CID 154034502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).