hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate

C16H29NO4 — CID 91725413

IUPAChexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCCC
InChIInChI=1S/C16H29NO4/c1-4-7-9-10-13-20-15(18)14(11-6-3)17-16(19)21-12-8-5-2/h5,14H,2,4,6-13H2,1,3H3,(H,17,19)/t14-/m0/s1
InChIKeyQQTYJJSSHVXGGB-AWEZNQCLSA-N
MW299.41 g/mol
LogP3.58
Rot. Bonds12

About hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate

hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (PubChem CID 91725413) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
PubChem CID91725413
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namehexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate
SMILESC=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCCC
InChIInChI=1S/C16H29NO4/c1-4-7-9-10-13-20-15(18)14(11-6-3)17-16(19)21-12-8-5-2/h5,14H,2,4,6-13H2,1,3H3,(H,17,19)/t14-/m0/s1
InChIKeyQQTYJJSSHVXGGB-AWEZNQCLSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

l-Norvaline, N-allyloxycarbonyl-, ethyl ester
CID 91722481
Boc-L-Homoallylglycine Methyl ester
CID 10444455
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, pentyl ester
CID 91691784
2-Aminopent-4-enoic acid, N-vinyloxycarbonyl-, hexyl ester
CID 91691785
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, butyl ester
CID 91691969
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, pentyl ester
CID 91691970
2-Aminopent-4-enoic acid, N-hexyloxycarbonyl-, hexyl ester
CID 91691973
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, hexyl ester
CID 91692364
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, octyl ester
CID 91692365
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, heptyl ester
CID 91692366
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, dodecyl ester
CID 91692367
2-Aminopent-4-enoic acid, N-(but-2-yn-1-yloxycarbonyl)-, tridecyl ester
CID 91692368

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The IUPAC name of hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate (CID 91725413) is hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate.
What is the SMILES notation for hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The canonical SMILES for hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is C=CCCOC(=O)N[C@@H](CCC)C(=O)OCCCCCC.
What is the InChIKey of hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
The InChIKey is QQTYJJSSHVXGGB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-7-9-10-13-20-15(18)14(11-6-3)17-16(19)21-12-8-5-2/h5,14H,2,4,6-13H2,1,3H3,(H,17,19)/t14-/m0/s1.
What are the key properties of hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate?
hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate has a molecular weight of 299.41 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-(but-3-enoxycarbonylamino)pentanoate is sourced from PubChem (CID 91725413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).