(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C12H23NO4 — CID 2761526

IUPAC(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyXRVAMBSTOWHUMM-VIFPVBQESA-N
MW245.32 g/mol
LogP2.40
Rot. Bonds5

About (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 2761526) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID2761526
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyXRVAMBSTOWHUMM-VIFPVBQESA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
tert-butyl N-[(3S)-1-hydroxy-5-methylhexan-3-yl]carbamate
CID 87063359
(3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 118280254
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(4S)-6-carbamoyl-2,8-dimethylnonan-4-yl]carbamate
CID 10805236
(3S)-6-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 162371906
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365

Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 2761526) is (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is XRVAMBSTOWHUMM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)6-9(7-10(14)15)13-11(16)17-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 2761526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).