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

C11H19NO6 — CID 91562993

IUPAC(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C11H19NO6/c1-6(8(13)14)5-7(9(15)16)12-10(17)18-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyNLYRAYJWSXRSRE-MLWJPKLSSA-N
MW261.27 g/mol
LogP1.08
Rot. Bonds5

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

(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (PubChem CID 91562993) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
PubChem CID91562993
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
SMILESCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C11H19NO6/c1-6(8(13)14)5-7(9(15)16)12-10(17)18-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)/t6?,7-/m0/s1
InChIKeyNLYRAYJWSXRSRE-MLWJPKLSSA-N
XLogP1.08
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoic acid
CID 167257962
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 20684799
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The IUPAC name of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid (CID 91562993) is (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid.
What is the SMILES notation for (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The canonical SMILES for (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid is CC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O.
What is the InChIKey of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
The InChIKey is NLYRAYJWSXRSRE-MLWJPKLSSA-N. The full InChI is InChI=1S/C11H19NO6/c1-6(8(13)14)5-7(9(15)16)12-10(17)18-11(2,3)4/h6-7H,5H2,1-4H3,(H,12,17)(H,13,14)(H,15,16)/t6?,7-/m0/s1.
What are the key properties of (4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid?
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid has a molecular weight of 261.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 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]pentanedioic acid is sourced from PubChem (CID 91562993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).