2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid

C16H21ClN2O5 — CID 123934572

IUPAC2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C16H21ClN2O5/c1-5-10(19-15(23)24-16(2,3)4)13(20)18-11-8-6-7-9(17)12(11)14(21)22/h6-8,10H,5H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyLXNSWFDTBBUSIF-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.28
Rot. Bonds5

About 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid

2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid (PubChem CID 123934572) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
PubChem CID123934572
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Name2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C16H21ClN2O5/c1-5-10(19-15(23)24-16(2,3)4)13(20)18-11-8-6-7-9(17)12(11)14(21)22/h6-8,10H,5H2,1-4H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyLXNSWFDTBBUSIF-UHFFFAOYSA-N
XLogP3.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid with MolForge

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
CID 166771269
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
2-chloro-6-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925729
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzoic acid
CID 130431957

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid (CID 123934572) is 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid is CCC(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
The InChIKey is LXNSWFDTBBUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-5-10(19-15(23)24-16(2,3)4)13(20)18-11-8-6-7-9(17)12(11)14(21)22/h6-8,10H,5H2,1-4H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid?
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid has a molecular weight of 356.81 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid is sourced from PubChem (CID 123934572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).