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

C18H20N2O6 — CID 171856383

IUPAC3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O6/c19-14-8-12(17(23)24)6-7-13(14)16(22)15(21)9-20-18(25)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10,19H2,(H,20,25)(H,23,24)
InChIKeyIOMGEPVWKYRQIE-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.29
Rot. Bonds7

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

3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid (PubChem CID 171856383) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
PubChem CID171856383
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O6/c19-14-8-12(17(23)24)6-7-13(14)16(22)15(21)9-20-18(25)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10,19H2,(H,20,25)(H,23,24)
InChIKeyIOMGEPVWKYRQIE-UHFFFAOYSA-N
XLogP1.29
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.29
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

4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
benzyl N-[3-(2-amino-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855626
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[3-(2-amino-5-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855969
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
CID 171856190
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[2,3-dihydroxy-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856434

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
The IUPAC name of 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid (CID 171856383) is 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
The canonical SMILES for 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid is Nc1cc(C(=O)O)ccc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
The InChIKey is IOMGEPVWKYRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c19-14-8-12(17(23)24)6-7-13(14)16(22)15(21)9-20-18(25)26-10-11-4-2-1-3-5-11/h1-8,15-16,21-22H,9-10,19H2,(H,20,25)(H,23,24).
What are the key properties of 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid?
3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid is sourced from PubChem (CID 171856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).