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

C11H19NO5 — CID 20684799

IUPAC(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(9(14)15)5-8(6-13)12-10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H,12,16)(H,14,15)/t7?,8-/m0/s1
InChIKeyTUIJDFVXMRIAJM-MQWKRIRWSA-N
MW245.27 g/mol
LogP1.19
Rot. Bonds5

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

(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 20684799) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID20684799
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCC(C[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-7(9(14)15)5-8(6-13)12-10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H,12,16)(H,14,15)/t7?,8-/m0/s1
InChIKeyTUIJDFVXMRIAJM-MQWKRIRWSA-N
XLogP1.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 167257962
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]carbamic acid
CID 87845937
(E,2R,5S)-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoic acid
CID 15928568
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
tert-butyl N-[4-methyl-1-oxo-6-tri(propan-2-yl)silyloxyhexan-2-yl]carbamate
CID 19697569
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 20684799) is (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is CC(C[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is TUIJDFVXMRIAJM-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(9(14)15)5-8(6-13)12-10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H,12,16)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 20684799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).