2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid

C13H18ClN3O3S — CID 43353427

IUPAC2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C13H18ClN3O3S/c1-17(11-4-3-9(14)7-15-11)8-12(18)16-10(13(19)20)5-6-21-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVWWUZUVHGBBPGW-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.49
Rot. Bonds8

About 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 43353427) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID43353427
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O
InChIInChI=1S/C13H18ClN3O3S/c1-17(11-4-3-9(14)7-15-11)8-12(18)16-10(13(19)20)5-6-21-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVWWUZUVHGBBPGW-UHFFFAOYSA-N
XLogP1.49
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]pentanoic acid
CID 107563108
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 51108150
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
CID 79813313
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 115747739
(2S)-2-(3-bromophenyl)-2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]acetamide
CID 96998138
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 61152848
methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
CID 47363961
(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
CID 93306045

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid (CID 43353427) is 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CN(C)c1ccc(Cl)cn1)C(=O)O.
What is the InChIKey of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VWWUZUVHGBBPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-17(11-4-3-9(14)7-15-11)8-12(18)16-10(13(19)20)5-6-21-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 331.83 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43353427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).