methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid

C49H145NO3 — CID 157439581

IUPACmethane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C24H45NO3.25CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3;;;;;;;;;;;;;;;;;;;;;;;;;/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28);25*1H4/b12-11-;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBRMVKIIVFUSMMW-PKIOQNJWSA-N
MW796.70 g/mol
LogP22.54
Rot. Bonds19

About methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid

methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid (PubChem CID 157439581) has the molecular formula C49H145NO3 and a molecular weight of 796.70 g/mol. Its IUPAC name is methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Namemethane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
PubChem CID157439581
Molecular FormulaC49H145NO3
Molecular Weight796.70 g/mol
Exact Mass796.12
IUPAC Namemethane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C24H45NO3.25CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3;;;;;;;;;;;;;;;;;;;;;;;;;/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28);25*1H4/b12-11-;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyBRMVKIIVFUSMMW-PKIOQNJWSA-N
XLogP22.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.70
LogP ≤ 522.54
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)-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]-4-methylpentanoic acid
CID 171116894
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 14728425
(2S)-2-[[(Z)-18-hydroxyoctadec-9-enoyl]amino]-4-methylpentanoic acid
CID 172875087
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
CID 155550276
sodium (2S)-4-methyl-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]pentanoate
CID 141395203
(2S)-4-methyl-2-(undec-10-enoylamino)pentanoic acid
CID 10542049
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631

Frequently Asked Questions

What is the IUPAC name of methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The IUPAC name of methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid (CID 157439581) is methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid.
What is the SMILES notation for methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The canonical SMILES for methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCCCCCC/C=C\CCCCCCCC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
The InChIKey is BRMVKIIVFUSMMW-PKIOQNJWSA-N. The full InChI is InChI=1S/C24H45NO3.25CH4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3;;;;;;;;;;;;;;;;;;;;;;;;;/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28);25*1H4/b12-11-;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid?
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid has a molecular weight of 796.70 g/mol, XLogP of 22.54, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid is sourced from PubChem (CID 157439581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).