(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid

C11H19NO4 — CID 166000578

IUPAC(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)[C@H](C)CC
InChIInChI=1S/C11H19NO4/c1-4-6-16-11(15)12-9(7-10(13)14)8(3)5-2/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)(H,13,14)/t8-,9+/m1/s1
InChIKeyIMQLZZJSCBDPSI-BDAKNGLRSA-N
MW229.28 g/mol
LogP1.79
Rot. Bonds7

About (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid

(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid (PubChem CID 166000578) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
PubChem CID166000578
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)[C@H](C)CC
InChIInChI=1S/C11H19NO4/c1-4-6-16-11(15)12-9(7-10(13)14)8(3)5-2/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)(H,13,14)/t8-,9+/m1/s1
InChIKeyIMQLZZJSCBDPSI-BDAKNGLRSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid?
The IUPAC name of (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid (CID 166000578) is (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid?
The canonical SMILES for (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid is C=CCOC(=O)N[C@@H](CC(=O)O)[C@H](C)CC.
What is the InChIKey of (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid?
The InChIKey is IMQLZZJSCBDPSI-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-6-16-11(15)12-9(7-10(13)14)8(3)5-2/h4,8-9H,1,5-7H2,2-3H3,(H,12,15)(H,13,14)/t8-,9+/m1/s1.
What are the key properties of (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid?
(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 166000578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).