[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate

C16H27NO3 — CID 101078959

IUPAC[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
SMILESC=CCCC(=O)N[C@H](COC(=O)CCC=C)C(C)CC
InChIInChI=1S/C16H27NO3/c1-5-8-10-15(18)17-14(13(4)7-3)12-20-16(19)11-9-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,17,18)/t13?,14-/m1/s1
InChIKeyYJFCRQSCNHAAEE-ARLHGKGLSA-N
MW281.40 g/mol
LogP2.99
Rot. Bonds11

About [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate

[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate (PubChem CID 101078959) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
PubChem CID101078959
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
SMILESC=CCCC(=O)N[C@H](COC(=O)CCC=C)C(C)CC
InChIInChI=1S/C16H27NO3/c1-5-8-10-15(18)17-14(13(4)7-3)12-20-16(19)11-9-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,17,18)/t13?,14-/m1/s1
InChIKeyYJFCRQSCNHAAEE-ARLHGKGLSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
CID 134886921
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
N-[(2R)-1-aminopropan-2-yl]pent-4-enamide
CID 104872907
ethyl pent-4-enoate;dihydrochloride
CID 175912482
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
butan-2-yl pent-4-enoate
CID 58193499
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503
3-(pent-4-enoylamino)butanoic acid
CID 62683470
2-methylbutyl pent-4-eneperoxoate
CID 174619834
(3S,4R)-4-methyl-3-(prop-2-enoxycarbonylamino)hexanoic acid
CID 166000578
bis(2-methylpropyl) butanedioate;prop-1-ene
CID 159366466

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate?
The IUPAC name of [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate (CID 101078959) is [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate.
What is the SMILES notation for [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate?
The canonical SMILES for [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate is C=CCCC(=O)N[C@H](COC(=O)CCC=C)C(C)CC.
What is the InChIKey of [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate?
The InChIKey is YJFCRQSCNHAAEE-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-8-10-15(18)17-14(13(4)7-3)12-20-16(19)11-9-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,17,18)/t13?,14-/m1/s1.
What are the key properties of [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate?
[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate has a molecular weight of 281.40 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate is sourced from PubChem (CID 101078959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).