(2S)-6-amino-2-(prop-2-enylamino)hexanoic acid

C9H18N2O2 — CID 54094013

IUPAC(2S)-6-amino-2-(prop-2-enylamino)hexanoic acid
SMILESC=CCN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h2,8,11H,1,3-7,10H2,(H,12,13)/t8-/m0/s1
InChIKeyMVUVVORWXMDPJN-QMMMGPOBSA-N
MW186.25 g/mol
LogP0.34
Rot. Bonds8

About (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid

(2S)-6-amino-2-(prop-2-enylamino)hexanoic acid (PubChem CID 54094013) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(prop-2-enylamino)hexanoic acid
PubChem CID54094013
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(2S)-6-amino-2-(prop-2-enylamino)hexanoic acid
SMILESC=CCN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H18N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h2,8,11H,1,3-7,10H2,(H,12,13)/t8-/m0/s1
InChIKeyMVUVVORWXMDPJN-QMMMGPOBSA-N
XLogP0.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid (CID 54094013) is (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid is C=CCN[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid?
The InChIKey is MVUVVORWXMDPJN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h2,8,11H,1,3-7,10H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid?
(2S)-6-amino-2-(prop-2-enylamino)hexanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(prop-2-enylamino)hexanoic acid is sourced from PubChem (CID 54094013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).