4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

C19H18N2O4 — CID 170462977

IUPAC4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c20-17-10-9-16(18(22)23)12-15(17)8-4-5-11-21-19(24)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13,20H2,(H,21,24)(H,22,23)
InChIKeyPUWLCGWLVGUKHR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.63
Rot. Bonds5

About 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid

4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (PubChem CID 170462977) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
PubChem CID170462977
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1C#CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H18N2O4/c20-17-10-9-16(18(22)23)12-15(17)8-4-5-11-21-19(24)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13,20H2,(H,21,24)(H,22,23)
InChIKeyPUWLCGWLVGUKHR-UHFFFAOYSA-N
XLogP2.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463173
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The IUPAC name of 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid (CID 170462977) is 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The canonical SMILES for 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is Nc1ccc(C(=O)O)cc1C#CCCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
The InChIKey is PUWLCGWLVGUKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c20-17-10-9-16(18(22)23)12-15(17)8-4-5-11-21-19(24)25-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13,20H2,(H,21,24)(H,22,23).
What are the key properties of 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid?
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid is sourced from PubChem (CID 170462977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).