methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate

C31H42Cl4N4O6 — CID 67579943

IUPACmethyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
SMILESCCCC(NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1)C(=O)OC.CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C16H22Cl2N2O3.C15H20Cl2N2O3/c1-5-9(2)14(16(22)23-4)20-15(21)10(3)19-11-6-7-12(17)13(18)8-11;1-4-5-13(15(21)22-3)19-14(20)9(2)18-10-6-7-11(16)12(17)8-10/h6-10,14,19H,5H2,1-4H3,(H,20,21);6-9,13,18H,4-5H2,1-3H3,(H,19,20)/t9-,10-,14-;9-,13?/m00/s1
InChIKeyIXNWJZJSFFUEPP-ITYLIJFHSA-N
MW708.51 g/mol
LogP6.75
Rot. Bonds14

About methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate

methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate (PubChem CID 67579943) has the molecular formula C31H42Cl4N4O6 and a molecular weight of 708.51 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
PubChem CID67579943
Molecular FormulaC31H42Cl4N4O6
Molecular Weight708.51 g/mol
Exact Mass706.19
IUPAC Namemethyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate
SMILESCCCC(NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1)C(=O)OC.CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C16H22Cl2N2O3.C15H20Cl2N2O3/c1-5-9(2)14(16(22)23-4)20-15(21)10(3)19-11-6-7-12(17)13(18)8-11;1-4-5-13(15(21)22-3)19-14(20)9(2)18-10-6-7-11(16)12(17)8-10/h6-10,14,19H,5H2,1-4H3,(H,20,21);6-9,13,18H,4-5H2,1-3H3,(H,19,20)/t9-,10-,14-;9-,13?/m00/s1
InChIKeyIXNWJZJSFFUEPP-ITYLIJFHSA-N
XLogP6.75
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.51
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate with MolForge

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Related Compounds

(4S)-4-[[(2R)-2-(3,4-dichloroanilino)propanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 70160149
methyl 2-[2-(3,4-dichloroanilino)propanoylamino]propanoate
CID 18380258
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
2-(3,4-dichloroanilino)-N-(1-hydroxyhexan-2-yl)propanamide
CID 18380247
(2R)-2-(3,4-dichloroanilino)propanehydrazide
CID 946902
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
methyl 2-[2-(3,5-difluoroanilino)propanoylamino]hexanoate
CID 70159557
(2R)-2-(3,4-dichloroanilino)propanoate
CID 7855671
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9203213
methyl 2-[2-(quinolin-3-ylamino)propanoylamino]hexanoate
CID 70160275

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate (CID 67579943) is methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate is CCCC(NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1)C(=O)OC.CC[C@H](C)[C@H](NC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate?
The InChIKey is IXNWJZJSFFUEPP-ITYLIJFHSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3.C15H20Cl2N2O3/c1-5-9(2)14(16(22)23-4)20-15(21)10(3)19-11-6-7-12(17)13(18)8-11;1-4-5-13(15(21)22-3)19-14(20)9(2)18-10-6-7-11(16)12(17)8-10/h6-10,14,19H,5H2,1-4H3,(H,20,21);6-9,13,18H,4-5H2,1-3H3,(H,19,20)/t9-,10-,14-;9-,13?/m00/s1.
What are the key properties of methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate?
methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate has a molecular weight of 708.51 g/mol, XLogP of 6.75, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]-3-methylpentanoate;methyl 2-[[(2S)-2-(3,4-dichloroanilino)propanoyl]amino]pentanoate is sourced from PubChem (CID 67579943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).