methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate

C19H33NO3 — CID 101146041

IUPACmethyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
SMILESC=CCCCC(CCCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H33NO3/c1-6-8-10-12-16(13-11-9-7-2)18(21)20-17(14-15(3)4)19(22)23-5/h6-7,15-17H,1-2,8-14H2,3-5H3,(H,20,21)/t17-/m0/s1
InChIKeyXTTKLSVUSNOYHQ-KRWDZBQOSA-N
MW323.48 g/mol
LogP4.02
Rot. Bonds13

About methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate

methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate (PubChem CID 101146041) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
PubChem CID101146041
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Namemethyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate
SMILESC=CCCCC(CCCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C19H33NO3/c1-6-8-10-12-16(13-11-9-7-2)18(21)20-17(14-15(3)4)19(22)23-5/h6-7,15-17H,1-2,8-14H2,3-5H3,(H,20,21)/t17-/m0/s1
InChIKeyXTTKLSVUSNOYHQ-KRWDZBQOSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-pent-4-enylnonanoylamino)pentanoic acid
CID 156858036
ethyl (2S)-2-[[(2S)-2-(2-hex-5-enylnonanoylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
CID 156858122
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]hex-5-enoate
CID 90161899
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate (CID 101146041) is methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate is C=CCCCC(CCCC=C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate?
The InChIKey is XTTKLSVUSNOYHQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H33NO3/c1-6-8-10-12-16(13-11-9-7-2)18(21)20-17(14-15(3)4)19(22)23-5/h6-7,15-17H,1-2,8-14H2,3-5H3,(H,20,21)/t17-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate?
methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate has a molecular weight of 323.48 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(2-pent-4-enylhept-6-enoylamino)pentanoate is sourced from PubChem (CID 101146041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).