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

C9H16N2O3 — CID 11641210

IUPAC(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyIXKBZVCSFYNRBY-ZETCQYMHSA-N
MW200.24 g/mol
LogP-0.13
Rot. Bonds7

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

(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid (PubChem CID 11641210) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
PubChem CID11641210
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
SMILESC=CC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyIXKBZVCSFYNRBY-ZETCQYMHSA-N
XLogP-0.13
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S)-2-amino-6-[(2-iminoacetyl)amino]hexanoic acid
CID 175071330
2,6-bis(prop-2-enoylamino)hexanoic acid
CID 156696069
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
6-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 87770315
N-(8-methylnonyl)prop-2-enamide;prop-2-enoic acid
CID 158939992
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid?
The IUPAC name of (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid (CID 11641210) is (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid is C=CC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid?
The InChIKey is IXKBZVCSFYNRBY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-8(12)11-6-4-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid?
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 11641210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).