5-(phenylmethoxycarbonylamino)pentanoic acid

C13H17NO4 — CID 3690024

IUPAC5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16)
InChIKeyQYYPKLYDFCYGPG-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.17
Rot. Bonds7

About 5-(phenylmethoxycarbonylamino)pentanoic acid

5-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 3690024) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID3690024
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16)
InChIKeyQYYPKLYDFCYGPG-UHFFFAOYSA-N
XLogP2.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(phenylmethoxycarbonylamino)pentanoic acid (CID 3690024) is 5-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 5-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QYYPKLYDFCYGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16).
What are the key properties of 5-(phenylmethoxycarbonylamino)pentanoic acid?
5-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 3690024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).