(2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide

C15H21Cl2N3O2 — CID 2457236

IUPAC(2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2/c1-3-9(2)13(20-15(18)22)14(21)19-7-6-10-4-5-11(16)8-12(10)17/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,19,21)(H3,18,20,22)/t9-,13-/m0/s1
InChIKeyCQXHJWKAUANHSU-ZANVPECISA-N
MW346.26 g/mol
LogP2.74
Rot. Bonds7

About (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide

(2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide (PubChem CID 2457236) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide
PubChem CID2457236
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Name(2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H21Cl2N3O2/c1-3-9(2)13(20-15(18)22)14(21)19-7-6-10-4-5-11(16)8-12(10)17/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,19,21)(H3,18,20,22)/t9-,13-/m0/s1
InChIKeyCQXHJWKAUANHSU-ZANVPECISA-N
XLogP2.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Gsk1370319A
CID 67461788
3-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-1,3-dimethylcyclobutane-1-carboxamide
CID 23550315
N-[2-(4-chlorophenyl)ethyl]-N'-isopropylethanediamide
CID 2290457
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
CID 71584672
(2S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 2117006
(2S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 2122018
N-cycloheptyl-2-(2,4-dichlorophenyl)acetamide
CID 2712577
(2S,3S)-2-(carbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylpentanamide
CID 7905842
(S)-N-(2,4-dichlorophenethyl)-N-(2-((2,4-dichlorophenethyl)(2-amino-2-oxoethyl)amino)-2-oxoethyl)-2-amino-5-guanidinopentanamide
CID 10439054
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)pentanamide
CID 11515426
(S)-N-(2,4-dichlorobenzyl)-3-methyl-N-(pyrrolidin-3-yl)butanamide
CID 11529992
(S)-N-(2,4-dichlorobenzyl)-N-(pyrrolidin-3-yl)butyramide
CID 11558708

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide (CID 2457236) is (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(N)=O)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide?
The InChIKey is CQXHJWKAUANHSU-ZANVPECISA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-3-9(2)13(20-15(18)22)14(21)19-7-6-10-4-5-11(16)8-12(10)17/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,19,21)(H3,18,20,22)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide?
(2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide has a molecular weight of 346.26 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(carbamoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylpentanamide is sourced from PubChem (CID 2457236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).