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

C19H21NO7 — CID 171856533

IUPAC4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
SMILESCOc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C19H21NO7/c1-26-16-9-13(7-8-14(16)18(23)24)17(22)15(21)10-20-19(25)27-11-12-5-3-2-4-6-12/h2-9,15,17,21-22H,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyRXENDBWYKIWRPV-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.71
Rot. Bonds8

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

4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid (PubChem CID 171856533) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
PubChem CID171856533
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid
SMILESCOc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C19H21NO7/c1-26-16-9-13(7-8-14(16)18(23)24)17(22)15(21)10-20-19(25)27-11-12-5-3-2-4-6-12/h2-9,15,17,21-22H,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyRXENDBWYKIWRPV-UHFFFAOYSA-N
XLogP1.71
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(4-fluoro-3-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855820
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
benzyl N-[3-(3-ethoxy-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857173
benzyl N-[2,3-dihydroxy-3-[4-methoxy-3-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856792
benzyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856244
benzyl N-[2,3-dihydroxy-3-(3-methylphenyl)propyl]carbamate
CID 171855346
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856245
benzyl N-[3-(5-amino-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856050
benzyl N-[2,3-dihydroxy-3-[4-(methylamino)phenyl]propyl]carbamate
CID 171855663
benzyl N-[2,3-dihydroxy-3-[4-(hydroxymethyl)-3-methylphenyl]propyl]carbamate
CID 171855863
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
2-[5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-methoxyphenyl]acetic acid
CID 171889311

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid (CID 171856533) is 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid is COc1cc(C(O)C(O)CNC(=O)OCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid?
The InChIKey is RXENDBWYKIWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-26-16-9-13(7-8-14(16)18(23)24)17(22)15(21)10-20-19(25)27-11-12-5-3-2-4-6-12/h2-9,15,17,21-22H,10-11H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid?
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid has a molecular weight of 375.38 g/mol, XLogP of 1.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-methoxybenzoic acid is sourced from PubChem (CID 171856533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).