4-(phenylmethoxycarbonylamino)hex-5-enoic acid

C14H17NO4 — CID 90135730

IUPAC4-(phenylmethoxycarbonylamino)hex-5-enoic acid
SMILESC=CC(CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-2-12(8-9-13(16)17)15-14(18)19-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,15,18)(H,16,17)
InChIKeyNHEIMNVVRFWGHX-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.33
Rot. Bonds7

About 4-(phenylmethoxycarbonylamino)hex-5-enoic acid

4-(phenylmethoxycarbonylamino)hex-5-enoic acid (PubChem CID 90135730) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(phenylmethoxycarbonylamino)hex-5-enoic acid.

Molecular Properties

Compound Name4-(phenylmethoxycarbonylamino)hex-5-enoic acid
PubChem CID90135730
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(phenylmethoxycarbonylamino)hex-5-enoic acid
SMILESC=CC(CCC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-2-12(8-9-13(16)17)15-14(18)19-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,15,18)(H,16,17)
InChIKeyNHEIMNVVRFWGHX-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(phenylmethoxycarbonylamino)hex-5-enoate
CID 142642454
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
CID 70048195
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl N-[(4S)-1-amino-4-methylhex-5-en-3-yl]carbamate
CID 175200641
benzyl N-[(3R,4E)-hexa-1,4-dien-3-yl]carbamate
CID 101429851
(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxycarbonylamino)hex-5-enoic acid?
The IUPAC name of 4-(phenylmethoxycarbonylamino)hex-5-enoic acid (CID 90135730) is 4-(phenylmethoxycarbonylamino)hex-5-enoic acid.
What is the SMILES notation for 4-(phenylmethoxycarbonylamino)hex-5-enoic acid?
The canonical SMILES for 4-(phenylmethoxycarbonylamino)hex-5-enoic acid is C=CC(CCC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-(phenylmethoxycarbonylamino)hex-5-enoic acid?
The InChIKey is NHEIMNVVRFWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-12(8-9-13(16)17)15-14(18)19-10-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,15,18)(H,16,17).
What are the key properties of 4-(phenylmethoxycarbonylamino)hex-5-enoic acid?
4-(phenylmethoxycarbonylamino)hex-5-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxycarbonylamino)hex-5-enoic acid is sourced from PubChem (CID 90135730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).