methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate

C21H30Cl2N2O5 — CID 18660616

IUPACmethyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H30Cl2N2O5/c1-12(2)10-17(24-20(28)30-21(4,5)6)18(26)25(13(3)19(27)29-7)14-8-9-15(22)16(23)11-14/h8-9,11-13,17H,10H2,1-7H3,(H,24,28)/t13-,17-/m0/s1
InChIKeyLPYNTSZSPKXGIF-GUYCJALGSA-N
MW461.39 g/mol
LogP4.83
Rot. Bonds7

About methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate

methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate (PubChem CID 18660616) has the molecular formula C21H30Cl2N2O5 and a molecular weight of 461.39 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate
PubChem CID18660616
Molecular FormulaC21H30Cl2N2O5
Molecular Weight461.39 g/mol
Exact Mass460.15
IUPAC Namemethyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H30Cl2N2O5/c1-12(2)10-17(24-20(28)30-21(4,5)6)18(26)25(13(3)19(27)29-7)14-8-9-15(22)16(23)11-14/h8-9,11-13,17H,10H2,1-7H3,(H,24,28)/t13-,17-/m0/s1
InChIKeyLPYNTSZSPKXGIF-GUYCJALGSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979
3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
CID 59990567
methyl (2R)-2-amino-2-[benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 132581418
methyl (2S)-5,5,5-trichloro-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 129252756
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 146165372
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate?
The IUPAC name of methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate (CID 18660616) is methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate?
The canonical SMILES for methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate is COC(=O)[C@H](C)N(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate?
The InChIKey is LPYNTSZSPKXGIF-GUYCJALGSA-N. The full InChI is InChI=1S/C21H30Cl2N2O5/c1-12(2)10-17(24-20(28)30-21(4,5)6)18(26)25(13(3)19(27)29-7)14-8-9-15(22)16(23)11-14/h8-9,11-13,17H,10H2,1-7H3,(H,24,28)/t13-,17-/m0/s1.
What are the key properties of methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate?
methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate has a molecular weight of 461.39 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,4-dichloro-N-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]anilino)propanoate is sourced from PubChem (CID 18660616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).