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

C11H22N2O4 — CID 18607808

IUPAC(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-5-8(7(12)6-9(14)15)13-10(16)17-11(2,3)4/h7-8H,5-6,12H2,1-4H3,(H,13,16)(H,14,15)/t7-,8-/m0/s1
InChIKeyIEICZEHYJZKRSH-YUMQZZPRSA-N
MW246.31 g/mol
LogP1.09
Rot. Bonds5

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

(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 18607808) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID18607808
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H22N2O4/c1-5-8(7(12)6-9(14)15)13-10(16)17-11(2,3)4/h7-8H,5-6,12H2,1-4H3,(H,13,16)(H,14,15)/t7-,8-/m0/s1
InChIKeyIEICZEHYJZKRSH-YUMQZZPRSA-N
XLogP1.09
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 18607808) is (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC[C@H](NC(=O)OC(C)(C)C)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is IEICZEHYJZKRSH-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-5-8(7(12)6-9(14)15)13-10(16)17-11(2,3)4/h7-8H,5-6,12H2,1-4H3,(H,13,16)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 246.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 18607808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).