4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid

C17H25NO7 — CID 171885445

IUPAC4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO7/c1-17(2,3)25-16(23)18-8-7-12(19)14(20)11-6-5-10(15(21)22)9-13(11)24-4/h5-6,9,12,14,19-20H,7-8H2,1-4H3,(H,18,23)(H,21,22)
InChIKeySYLFWRSWYUFEIC-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.70
Rot. Bonds7

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

4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid (PubChem CID 171885445) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
PubChem CID171885445
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Name4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1C(O)C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO7/c1-17(2,3)25-16(23)18-8-7-12(19)14(20)11-6-5-10(15(21)22)9-13(11)24-4/h5-6,9,12,14,19-20H,7-8H2,1-4H3,(H,18,23)(H,21,22)
InChIKeySYLFWRSWYUFEIC-UHFFFAOYSA-N
XLogP1.70
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
tert-butyl N-[4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171885197
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-4-methylphenyl)propyl]carbamate
CID 170832048
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-methoxyphenyl]acetic acid
CID 171885737
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375
tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[4-(2-bromo-5-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885919
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid (CID 171885445) is 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1C(O)C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid?
The InChIKey is SYLFWRSWYUFEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-17(2,3)25-16(23)18-8-7-12(19)14(20)11-6-5-10(15(21)22)9-13(11)24-4/h5-6,9,12,14,19-20H,7-8H2,1-4H3,(H,18,23)(H,21,22).
What are the key properties of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid?
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid has a molecular weight of 355.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid is sourced from PubChem (CID 171885445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).