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

C16H23FN2O6 — CID 171885506

IUPAC2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C16H23FN2O6/c1-16(2,3)25-15(24)19-5-4-12(20)13(21)8-6-9(14(22)23)11(18)7-10(8)17/h6-7,12-13,20-21H,4-5,18H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyRRDUWIGUKLXZEK-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.42
Rot. Bonds6

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

2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid (PubChem CID 171885506) has the molecular formula C16H23FN2O6 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
PubChem CID171885506
Molecular FormulaC16H23FN2O6
Molecular Weight358.37 g/mol
Exact Mass358.15
IUPAC Name2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C16H23FN2O6/c1-16(2,3)25-15(24)19-5-4-12(20)13(21)8-6-9(14(22)23)11(18)7-10(8)17/h6-7,12-13,20-21H,4-5,18H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyRRDUWIGUKLXZEK-UHFFFAOYSA-N
XLogP1.42
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298
tert-butyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884542
tert-butyl N-[4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884916
2-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-methoxybenzoic acid
CID 171885455
5-(3-acetamido-1,2-dihydroxypropyl)-2-amino-4-fluorobenzoic acid
CID 170830723
tert-butyl N-[4-(2,3-diaminophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884504
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885263
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid (CID 171885506) is 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid?
The InChIKey is RRDUWIGUKLXZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O6/c1-16(2,3)25-15(24)19-5-4-12(20)13(21)8-6-9(14(22)23)11(18)7-10(8)17/h6-7,12-13,20-21H,4-5,18H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid?
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid has a molecular weight of 358.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid is sourced from PubChem (CID 171885506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).