[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate

C14H23NO3 — CID 118867085

IUPAC[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
SMILESC=CCCC(=O)N[C@@H](C)COC(=O)[C@H](C)CC=C
InChIInChI=1S/C14H23NO3/c1-5-7-9-13(16)15-12(4)10-18-14(17)11(3)8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyCVDKCNDIKMKAHQ-NEPJUHHUSA-N
MW253.34 g/mol
LogP2.21
Rot. Bonds9

About [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate

[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate (PubChem CID 118867085) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate.

Molecular Properties

Compound Name[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
PubChem CID118867085
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
SMILESC=CCCC(=O)N[C@@H](C)COC(=O)[C@H](C)CC=C
InChIInChI=1S/C14H23NO3/c1-5-7-9-13(16)15-12(4)10-18-14(17)11(3)8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyCVDKCNDIKMKAHQ-NEPJUHHUSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.21
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

[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867030
N-[(2R)-1-aminopropan-2-yl]pent-4-enamide
CID 104872907
3-(pent-4-enoylamino)butanoic acid
CID 62683470
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867115
[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
CID 134886921
[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
CID 101078959
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
CID 146471608
4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
CID 118867349
N-heptan-2-ylhept-6-enamide
CID 166754138
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate?
The IUPAC name of [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate (CID 118867085) is [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate.
What is the SMILES notation for [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate?
The canonical SMILES for [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate is C=CCCC(=O)N[C@@H](C)COC(=O)[C@H](C)CC=C.
What is the InChIKey of [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate?
The InChIKey is CVDKCNDIKMKAHQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-7-9-13(16)15-12(4)10-18-14(17)11(3)8-6-2/h5-6,11-12H,1-2,7-10H2,3-4H3,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate?
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate has a molecular weight of 253.34 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate is sourced from PubChem (CID 118867085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).