2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide

C17H25Cl2N3O2S — CID 21063803

IUPAC2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NC(CS)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H25Cl2N3O2S/c1-10(2)7-14(20)16(23)22-15(9-25)17(24)21-6-5-11-3-4-12(18)8-13(11)19/h3-4,8,10,14-15,25H,5-7,9,20H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNUTLYHDVUUYGNK-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.44
Rot. Bonds9

About 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide

2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide (PubChem CID 21063803) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
PubChem CID21063803
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)CC(N)C(=O)NC(CS)C(=O)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H25Cl2N3O2S/c1-10(2)7-14(20)16(23)22-15(9-25)17(24)21-6-5-11-3-4-12(18)8-13(11)19/h3-4,8,10,14-15,25H,5-7,9,20H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyNUTLYHDVUUYGNK-UHFFFAOYSA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]butanediamide
CID 60847585
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methoxybutanamide
CID 55080863
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide;hydrochloride
CID 119263881
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 22706558
2-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61183611
4-amino-5-[2-(2,4-dichlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64895020
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
N-[2-(2,4-dichlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 62853416
1-[2-(2,4-dichlorophenyl)ethyl]-3-propylurea
CID 47103763

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?
The IUPAC name of 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide (CID 21063803) is 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?
The canonical SMILES for 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide is CC(C)CC(N)C(=O)NC(CS)C(=O)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?
The InChIKey is NUTLYHDVUUYGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O2S/c1-10(2)7-14(20)16(23)22-15(9-25)17(24)21-6-5-11-3-4-12(18)8-13(11)19/h3-4,8,10,14-15,25H,5-7,9,20H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide?
2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide has a molecular weight of 406.38 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[2-(2,4-dichlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 21063803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).