3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid

C16H23NO6 — CID 170832420

IUPAC3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO6/c1-9-5-6-10(14(20)21)7-11(9)13(19)12(18)8-17-15(22)23-16(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyHJDUJUYMDBDFQO-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.61
Rot. Bonds5

About 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid

3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid (PubChem CID 170832420) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
PubChem CID170832420
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(O)C(O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO6/c1-9-5-6-10(14(20)21)7-11(9)13(19)12(18)8-17-15(22)23-16(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,22)(H,20,21)
InChIKeyHJDUJUYMDBDFQO-UHFFFAOYSA-N
XLogP1.61
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
tert-butyl N-[3-(4,5-diamino-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832087
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
tert-butyl N-[3-(4-acetyl-3-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832452
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-methylbenzoic acid
CID 171856230

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid?
The IUPAC name of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid (CID 170832420) is 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C(O)C(O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid?
The InChIKey is HJDUJUYMDBDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-9-5-6-10(14(20)21)7-11(9)13(19)12(18)8-17-15(22)23-16(2,3)4/h5-7,12-13,18-19H,8H2,1-4H3,(H,17,22)(H,20,21).
What are the key properties of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid?
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid has a molecular weight of 325.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid is sourced from PubChem (CID 170832420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).