(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid

C11H19NO3 — CID 119359893

IUPAC(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
SMILESC=CCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyOJXNSJRNAYHZJI-JTQLQIEISA-N
MW213.28 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid

(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid (PubChem CID 119359893) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
PubChem CID119359893
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
SMILESC=CCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKeyOJXNSJRNAYHZJI-JTQLQIEISA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434
2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2S)-2-[[(2S)-2-[[8-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 100915022
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
2-[[2-[[12-[[1-[(1-carboxy-2-methylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-12-oxododecanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 10371775
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
(2R)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119368410
(2S)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 119359647
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid (CID 119359893) is (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid is C=CCCCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid?
The InChIKey is OJXNSJRNAYHZJI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h4,8,10H,1,5-7H2,2-3H3,(H,12,13)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid?
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 119359893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).