(3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C12H23NO4 — CID 11096867

IUPAC(3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-8(2)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)/t8-,9+/m0/s1
InChIKeyCMRZYYUYDQRCEO-DTWKUNHWSA-N
MW245.32 g/mol
LogP2.40
Rot. Bonds5

About (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 11096867) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID11096867
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-8(2)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)/t8-,9+/m0/s1
InChIKeyCMRZYYUYDQRCEO-DTWKUNHWSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 11096867) is (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is CMRZYYUYDQRCEO-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-8(2)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)/t8-,9+/m0/s1.
What are the key properties of (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3R,4S)-4-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 (3R,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 11096867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).