4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid

C19H22N2O6 — CID 171888884

IUPAC4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O6/c20-15-7-6-13(18(24)25)10-14(15)17(23)16(22)8-9-21-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11,20H2,(H,21,26)(H,24,25)
InChIKeyWGWIKIOQPUYYSC-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.68
Rot. Bonds8

About 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid

4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid (PubChem CID 171888884) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
PubChem CID171888884
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1C(O)C(O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H22N2O6/c20-15-7-6-13(18(24)25)10-14(15)17(23)16(22)8-9-21-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11,20H2,(H,21,26)(H,24,25)
InChIKeyWGWIKIOQPUYYSC-UHFFFAOYSA-N
XLogP1.68
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
6-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]pyridine-3-carboxylic acid
CID 171888519
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-[4-amino-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888534
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[3-(2-amino-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855626
benzyl N-[4-[4-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888820
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid?
The IUPAC name of 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid (CID 171888884) is 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid.
What is the SMILES notation for 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid?
The canonical SMILES for 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid is Nc1ccc(C(=O)O)cc1C(O)C(O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid?
The InChIKey is WGWIKIOQPUYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c20-15-7-6-13(18(24)25)10-14(15)17(23)16(22)8-9-21-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11,20H2,(H,21,26)(H,24,25).
What are the key properties of 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid?
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid has a molecular weight of 374.39 g/mol, XLogP of 1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid is sourced from PubChem (CID 171888884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).