2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid

C21H22N2O5 — CID 170495183

IUPAC2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O5/c24-19(25)14-23-20(26)18-12-5-4-10-17(18)11-6-7-13-22-21(27)28-15-16-8-2-1-3-9-16/h1-6,8-12H,7,13-15H2,(H,22,27)(H,23,26)(H,24,25)
InChIKeyUWFKFXGPAJACRZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.83
Rot. Bonds9

About 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid

2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid (PubChem CID 170495183) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
PubChem CID170495183
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C21H22N2O5/c24-19(25)14-23-20(26)18-12-5-4-10-17(18)11-6-7-13-22-21(27)28-15-16-8-2-1-3-9-16/h1-6,8-12H,7,13-15H2,(H,22,27)(H,23,26)(H,24,25)
InChIKeyUWFKFXGPAJACRZ-UHFFFAOYSA-N
XLogP2.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.83
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-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
CID 170500261
benzyl N-[4-[2-(3-hydroxypropyl)phenyl]but-3-enyl]carbamate
CID 170494351
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
benzyl N-[4-(2-propan-2-yloxyphenyl)but-3-enyl]carbamate
CID 170494348
benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid (CID 170495183) is 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccccc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid?
The InChIKey is UWFKFXGPAJACRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19(25)14-23-20(26)18-12-5-4-10-17(18)11-6-7-13-22-21(27)28-15-16-8-2-1-3-9-16/h1-6,8-12H,7,13-15H2,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid?
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 170495183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).