3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid

C18H26N2O5S — CID 108767626

IUPAC3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)25-17(24)20-14(8-9-26-4)15(21)19-11-12-6-5-7-13(10-12)16(22)23/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyIQDJNQRDYZLHJB-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.65
Rot. Bonds8

About 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid

3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid (PubChem CID 108767626) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
PubChem CID108767626
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
SMILESCSCCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H26N2O5S/c1-18(2,3)25-17(24)20-14(8-9-26-4)15(21)19-11-12-6-5-7-13(10-12)16(22)23/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23)
InChIKeyIQDJNQRDYZLHJB-UHFFFAOYSA-N
XLogP2.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2S)-1-(3-bromophenyl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 139886096
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl N-[1-(2-hydroxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 85145706
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18028484
tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate
CID 154983941
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027134
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 124528142
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026804

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid (CID 108767626) is 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid is CSCCC(NC(=O)OC(C)(C)C)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is IQDJNQRDYZLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-18(2,3)25-17(24)20-14(8-9-26-4)15(21)19-11-12-6-5-7-13(10-12)16(22)23/h5-7,10,14H,8-9,11H2,1-4H3,(H,19,21)(H,20,24)(H,22,23).
What are the key properties of 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid?
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 108767626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).