dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate

C22H28ClN3O5 — CID 177437903

IUPACdimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](N[C@H](C(=O)NC(C)(C)C)c1cc2ccccc2nc1Cl)C(=O)OC
InChIInChI=1S/C22H28ClN3O5/c1-22(2,3)26-20(28)18(24-16(21(29)31-5)10-11-17(27)30-4)14-12-13-8-6-7-9-15(13)25-19(14)23/h6-9,12,16,18,24H,10-11H2,1-5H3,(H,26,28)/t16-,18-/m0/s1
InChIKeyLSAJUJOYWYMDED-WMZOPIPTSA-N
MW449.94 g/mol
LogP2.93
Rot. Bonds8

About dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate

dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate (PubChem CID 177437903) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate
PubChem CID177437903
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Namedimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](N[C@H](C(=O)NC(C)(C)C)c1cc2ccccc2nc1Cl)C(=O)OC
InChIInChI=1S/C22H28ClN3O5/c1-22(2,3)26-20(28)18(24-16(21(29)31-5)10-11-17(27)30-4)14-12-13-8-6-7-9-15(13)25-19(14)23/h6-9,12,16,18,24H,10-11H2,1-5H3,(H,26,28)/t16-,18-/m0/s1
InChIKeyLSAJUJOYWYMDED-WMZOPIPTSA-N
XLogP2.93
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate with MolForge

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Related Compounds

2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-ethyl-amino]-benzoylamino}-pentanedioic acid; hydrate
CID 14991338
2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid; hydrate
CID 14991337
2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid; hydrate
CID 14991336
methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate
CID 15222401
[(2-Chloro-quinolin-3-ylmethyl)-thioureido]-3-methyl-butyrylamino-4-methyl-pentanoic acid methyl ester
CID 129830757
[(2-Chloro-quinolin-3-ylmethyl)-thioureido]-acetylamino-3-methyl-pentanoic acid methyl ester
CID 129830758
methyl (4S)-4-acetamido-4-(6-chloroquinolin-2-yl)butanoate
CID 146167397
methyl (4S)-4-acetamido-4-(4-chloroquinolin-2-yl)butanoate
CID 154715389
methyl (2S,6S)-6-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-methylquinolin-2-yl)hexanoate
CID 164666017
methyl (2R)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-quinolin-2-ylpropanoate
CID 73926774
methyl (2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3-quinolin-2-ylpropanoate
CID 73926863
methyl (2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-3-quinolin-2-ylpropanoate
CID 73926953

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate (CID 177437903) is dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate is COC(=O)CC[C@H](N[C@H](C(=O)NC(C)(C)C)c1cc2ccccc2nc1Cl)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate?
The InChIKey is LSAJUJOYWYMDED-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H28ClN3O5/c1-22(2,3)26-20(28)18(24-16(21(29)31-5)10-11-17(27)30-4)14-12-13-8-6-7-9-15(13)25-19(14)23/h6-9,12,16,18,24H,10-11H2,1-5H3,(H,26,28)/t16-,18-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate?
dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate has a molecular weight of 449.94 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(1S)-2-(tert-butylamino)-1-(2-chloroquinolin-3-yl)-2-oxoethyl]amino]pentanedioate is sourced from PubChem (CID 177437903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).