1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide

C14H27N3O3S — CID 61164589

IUPAC1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
SMILESCSCC[C@H](N)C(=O)N1CCC(C(=O)NCCCO)CC1
InChIInChI=1S/C14H27N3O3S/c1-21-10-5-12(15)14(20)17-7-3-11(4-8-17)13(19)16-6-2-9-18/h11-12,18H,2-10,15H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyWKXCIODLQXVUGK-LBPRGKRZSA-N
MW317.46 g/mol
LogP-0.20
Rot. Bonds8

About 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide

1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide (PubChem CID 61164589) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
PubChem CID61164589
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
SMILESCSCC[C@H](N)C(=O)N1CCC(C(=O)NCCCO)CC1
InChIInChI=1S/C14H27N3O3S/c1-21-10-5-12(15)14(20)17-7-3-11(4-8-17)13(19)16-6-2-9-18/h11-12,18H,2-10,15H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyWKXCIODLQXVUGK-LBPRGKRZSA-N
XLogP-0.20
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 66546178
(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 66546179
(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
CID 66546180
N-[(2R)-1-[4-(2-hydroxyethyl)piperidin-1-yl]-3-[3-(methylamino)propylsulfanyl]-1-oxopropan-2-yl]acetamide
CID 70087651
N-[2-[dimethyl(sulfanyl)-lambda4-sulfanyl]ethyl]-1-[2-(propan-2-ylamino)acetyl]piperidine-4-carboxamide
CID 138580401
2-(3-Hydroxypropylamino)-2-methyl-1-thiomorpholin-4-ylpentan-1-one;hydrochloride
CID 141282431
2-(3-Hydroxypropylamino)-2-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 141282432
2-Amino-3-(2-hydroxyethylsulfanyl)-1-[4-(5-methylhexyl)piperazin-1-yl]propan-1-one
CID 168749128
2-Amino-3-(2-hydroxyethylsulfanyl)-1-[4-(4-methylpentyl)piperazin-1-yl]propan-1-one
CID 168749175
2-Amino-3-(2-hydroxyethylsulfanyl)-1-(4-pentylpiperazin-1-yl)propan-1-one
CID 169830741
2-Amino-1-(4-butylpiperidin-1-yl)-3-(2-hydroxyethylsulfanyl)propan-1-one
CID 170127534
2-Amino-3-(2-hydroxyethylsulfanyl)-1-(4-pentylpiperidin-1-yl)propan-1-one
CID 170127537

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide (CID 61164589) is 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide is CSCC[C@H](N)C(=O)N1CCC(C(=O)NCCCO)CC1.
What is the InChIKey of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide?
The InChIKey is WKXCIODLQXVUGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-21-10-5-12(15)14(20)17-7-3-11(4-8-17)13(19)16-6-2-9-18/h11-12,18H,2-10,15H2,1H3,(H,16,19)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide?
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide has a molecular weight of 317.46 g/mol, XLogP of -0.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 61164589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).