(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid

C9H16N2O2 — CID 154083989

IUPAC(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid
SMILESCC#CN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h8,11H,3-6,10H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyJMNXQAVXIXCTPB-QMMMGPOBSA-N
MW184.24 g/mol
LogP0.14
Rot. Bonds6

About (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid

(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid (PubChem CID 154083989) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid
PubChem CID154083989
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid
SMILESCC#CN[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h8,11H,3-6,10H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeyJMNXQAVXIXCTPB-QMMMGPOBSA-N
XLogP0.14
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
6-amino-2-(2-aminopent-3-ynoylamino)hexanoic acid
CID 174916858
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
5-amino-2-(methylamino)pentanoic acid;hydrochloride
CID 23216389
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
6-amino-2-(1-aminoethylamino)hexanoic acid
CID 87754048
(2S)-6-amino-2-[(1-methoxy-1-oxopropan-2-yl)amino]hexanoic acid
CID 18605801
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-(2-oxopropanoylamino)hexanoic acid
CID 87246065

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid (CID 154083989) is (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid is CC#CN[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid?
The InChIKey is JMNXQAVXIXCTPB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h8,11H,3-6,10H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid?
(2S)-6-amino-2-(prop-1-ynylamino)hexanoic acid has a molecular weight of 184.24 g/mol, XLogP of 0.14, 6 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-1-ynylamino)hexanoic acid is sourced from PubChem (CID 154083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).