4-(phenylmethoxycarbonylamino)butanoic acid

C12H15NO4 — CID 21184

IUPAC4-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
InChIKeySTQMDRQJSNKUAW-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.78
Rot. Bonds6

About 4-(phenylmethoxycarbonylamino)butanoic acid

4-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 21184) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID21184
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name4-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
InChIKeySTQMDRQJSNKUAW-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.78
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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Related Compounds

Benzyloxycarbonylglycine
CID 14349
N-(Benzyloxycarbonyl)aspartic acid
CID 2723942
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
Benzyl Cyanomethylcarbamate
CID 244143
N-carbobenzyloxyalanine
CID 736104
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
Carbobenzoxy-L-asparagine
CID 246565
1-Carbobenzoxy-4-piperidinecarboxylic Acid
CID 736489
N-Carbobenzoyl-DL-valine
CID 97743
Benzyl (2-oxopropyl)carbamate
CID 22747857
L-Glutamic acid, N-((phenylmethoxy)carbonyl)-
CID 70866

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(phenylmethoxycarbonylamino)butanoic acid (CID 21184) is 4-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(phenylmethoxycarbonylamino)butanoic acid is O=C(O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is STQMDRQJSNKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15).
What are the key properties of 4-(phenylmethoxycarbonylamino)butanoic acid?
4-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 21184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).