2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid

C16H23ClN2O6 — CID 171885502

IUPAC2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C16H23ClN2O6/c1-16(2,3)25-15(24)19-5-4-11(20)13(21)9-6-8(17)7-10(12(9)18)14(22)23/h6-7,11,13,20-21H,4-5,18H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyNBXDQCOANPPLEQ-UHFFFAOYSA-N
MW374.82 g/mol
LogP1.93
Rot. Bonds6

About 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid

2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid (PubChem CID 171885502) has the molecular formula C16H23ClN2O6 and a molecular weight of 374.82 g/mol. Its IUPAC name is 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
PubChem CID171885502
Molecular FormulaC16H23ClN2O6
Molecular Weight374.82 g/mol
Exact Mass374.12
IUPAC Name2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C16H23ClN2O6/c1-16(2,3)25-15(24)19-5-4-11(20)13(21)9-6-8(17)7-10(12(9)18)14(22)23/h6-7,11,13,20-21H,4-5,18H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyNBXDQCOANPPLEQ-UHFFFAOYSA-N
XLogP1.93
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic 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-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171890878
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
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
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
2-amino-5-chloro-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491095
tert-butyl N-[4-(2-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884375

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid?
The IUPAC name of 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid (CID 171885502) is 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid.
What is the SMILES notation for 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid?
The canonical SMILES for 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(Cl)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid?
The InChIKey is NBXDQCOANPPLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O6/c1-16(2,3)25-15(24)19-5-4-11(20)13(21)9-6-8(17)7-10(12(9)18)14(22)23/h6-7,11,13,20-21H,4-5,18H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid?
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid has a molecular weight of 374.82 g/mol, XLogP of 1.93, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid is sourced from PubChem (CID 171885502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).