(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid

C17H31NO3 — CID 10542049

IUPAC(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyWQLVZPNPUGUODU-HNNXBMFYSA-N
MW297.44 g/mol
LogP3.91
Rot. Bonds13

About (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid

(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid (PubChem CID 10542049) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
PubChem CID10542049
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
SMILESC=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyWQLVZPNPUGUODU-HNNXBMFYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.91
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)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-3-hydroxy-2-(undec-10-enoylamino)propanoic acid
CID 10683528
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581
(2S)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
CID 139251442
(2S)-4-methyl-2-[[5-(2-methylpropoxy)-5-oxopentanoyl]amino]pentanoic acid
CID 129123672
(2S)-4-methyl-2-(2-pent-4-enylnonanoylamino)pentanoic acid
CID 156858036
(2S)-4-methyl-2-(4-sulfobutanoylamino)pentanoic acid
CID 138523569
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]butanoic acid
CID 15408434

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid (CID 10542049) is (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid is C=CCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid?
The InChIKey is WQLVZPNPUGUODU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid?
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid is sourced from PubChem (CID 10542049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).