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

C19H21NO6 — CID 171856230

IUPAC4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO6/c1-12-9-14(18(23)24)7-8-15(12)17(22)16(21)10-20-19(25)26-11-13-5-3-2-4-6-13/h2-9,16-17,21-22H,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyZKMHMCXNKWGYFI-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.01
Rot. Bonds7

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

4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid (PubChem CID 171856230) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
PubChem CID171856230
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(O)C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO6/c1-12-9-14(18(23)24)7-8-15(12)17(22)16(21)10-20-19(25)26-11-13-5-3-2-4-6-13/h2-9,16-17,21-22H,10-11H2,1H3,(H,20,25)(H,23,24)
InChIKeyZKMHMCXNKWGYFI-UHFFFAOYSA-N
XLogP2.01
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171856383
benzyl N-[2,3-dihydroxy-3-[2-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 171856434
benzyl N-[2,3-dihydroxy-3-(5-methoxy-2-methylphenyl)propyl]carbamate
CID 171855851
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
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-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
benzyl N-[(2S)-2-hydroxy-2-(2-methylphenyl)ethyl]carbamate
CID 124679296
benzyl N-[3-(2-bromo-4-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857152
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid?
The IUPAC name of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid (CID 171856230) is 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C(O)C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid?
The InChIKey is ZKMHMCXNKWGYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-12-9-14(18(23)24)7-8-15(12)17(22)16(21)10-20-19(25)26-11-13-5-3-2-4-6-13/h2-9,16-17,21-22H,10-11H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid?
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid has a molecular weight of 359.38 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid is sourced from PubChem (CID 171856230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).