(3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid

C18H27NO7 — CID 10248513

IUPAC(3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCC1CCCCC1
InChIInChI=1S/C18H27NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2,13-14H,1,3-12H2,(H,19,24)(H,21,22)/t14-/m0/s1
InChIKeyHEJMILSAQRJXFS-AWEZNQCLSA-N
MW369.41 g/mol
LogP2.21
Rot. Bonds11

About (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid

(3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid (PubChem CID 10248513) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid
PubChem CID10248513
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name(3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid
SMILESC=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCC1CCCCC1
InChIInChI=1S/C18H27NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2,13-14H,1,3-12H2,(H,19,24)(H,21,22)/t14-/m0/s1
InChIKeyHEJMILSAQRJXFS-AWEZNQCLSA-N
XLogP2.21
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-(cyclohexylmethyl)carbamate
CID 137320456
prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
CID 157403985
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
CID 162679583
but-3-enylcyclohexane;carbonic acid
CID 70349609
prop-2-enyl 3-(1-methylpiperidin-4-yl)propanoate
CID 54057799
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
2-methoxynaphthalene;prop-2-enyl 3-cyclohexylpropanoate
CID 174974194
N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid
CID 86810450
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
1,4-dicyclohexyl-1-hydroxybutan-2-one
CID 114191974
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid?
The IUPAC name of (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid (CID 10248513) is (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid?
The canonical SMILES for (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid is C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCC1CCCCC1.
What is the InChIKey of (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid?
The InChIKey is HEJMILSAQRJXFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2,13-14H,1,3-12H2,(H,19,24)(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid?
(3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid has a molecular weight of 369.41 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-cyclohexylpropanoyloxy)-4-oxo-3-(prop-2-enoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10248513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).