(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid

C11H18N2O5 — CID 71452150

IUPAC(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-3-9(14)12-7-5-4-6-8(10(15)16)13-11(17)18-2/h3,8H,1,4-7H2,2H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyBBPUQNWNUFYFEW-QMMMGPOBSA-N
MW258.27 g/mol
LogP0.27
Rot. Bonds8

About (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid

(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 71452150) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
PubChem CID71452150
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OC)C(=O)O
InChIInChI=1S/C11H18N2O5/c1-3-9(14)12-7-5-4-6-8(10(15)16)13-11(17)18-2/h3,8H,1,4-7H2,2H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1
InChIKeyBBPUQNWNUFYFEW-QMMMGPOBSA-N
XLogP0.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid (CID 71452150) is (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCC[C@H](NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is BBPUQNWNUFYFEW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-3-9(14)12-7-5-4-6-8(10(15)16)13-11(17)18-2/h3,8H,1,4-7H2,2H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid?
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 71452150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).