(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

C19H28N2O7 — CID 126673484

IUPAC(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCOc1ccc(N(C)C(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C19H28N2O7/c1-19(2,3)28-18(25)20-13(8-10-16(22)23)17(24)21(4)12-7-9-14(26-5)15(11-12)27-6/h7,9,11,13H,8,10H2,1-6H3,(H,20,25)(H,22,23)/t13-/m0/s1
InChIKeyNFTKGIKPWAVEJN-ZDUSSCGKSA-N
MW396.44 g/mol
LogP2.42
Rot. Bonds8

About (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid

(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (PubChem CID 126673484) has the molecular formula C19H28N2O7 and a molecular weight of 396.44 g/mol. Its IUPAC name is (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
PubChem CID126673484
Molecular FormulaC19H28N2O7
Molecular Weight396.44 g/mol
Exact Mass396.19
IUPAC Name(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
SMILESCOc1ccc(N(C)C(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C19H28N2O7/c1-19(2,3)28-18(25)20-13(8-10-16(22)23)17(24)21(4)12-7-9-14(26-5)15(11-12)27-6/h7,9,11,13H,8,10H2,1-6H3,(H,20,25)(H,22,23)/t13-/m0/s1
InChIKeyNFTKGIKPWAVEJN-ZDUSSCGKSA-N
XLogP2.42
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
tert-butyl N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576972
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
tert-butyl (2S)-5-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 161344823
2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179186
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid (CID 126673484) is (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is COc1ccc(N(C)C(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
The InChIKey is NFTKGIKPWAVEJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28N2O7/c1-19(2,3)28-18(25)20-13(8-10-16(22)23)17(24)21(4)12-7-9-14(26-5)15(11-12)27-6/h7,9,11,13H,8,10H2,1-6H3,(H,20,25)(H,22,23)/t13-/m0/s1.
What are the key properties of (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid?
(4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid has a molecular weight of 396.44 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(3,4-dimethoxy-N-methylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 126673484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).