4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid

C17H24N2O5 — CID 129041037

IUPAC4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O5/c20-15(9-10-16(21)22)18-11-5-2-6-12-19-17(23)24-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,20)(H,19,23)(H,21,22)
InChIKeyITFZNDTYCNWPEH-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.06
Rot. Bonds11

About 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid

4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid (PubChem CID 129041037) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
PubChem CID129041037
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O5/c20-15(9-10-16(21)22)18-11-5-2-6-12-19-17(23)24-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,20)(H,19,23)(H,21,22)
InChIKeyITFZNDTYCNWPEH-UHFFFAOYSA-N
XLogP2.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
2-[4-(phenylmethoxycarbonylamino)butanoylamino]ethanesulfonic acid
CID 45490396
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
6-[[2-[[2-(5-carboxypentylamino)-2-oxoethyl]-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]hexanoic acid
CID 70864893
6-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoic acid
CID 155369198
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid (CID 129041037) is 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid is O=C(O)CCC(=O)NCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid?
The InChIKey is ITFZNDTYCNWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c20-15(9-10-16(21)22)18-11-5-2-6-12-19-17(23)24-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid?
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid is sourced from PubChem (CID 129041037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).