(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide

C10H19N5OS — CID 104909015

IUPAC(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NCCCn1ccnn1
InChIInChI=1S/C10H19N5OS/c1-17-8-3-9(11)10(16)12-4-2-6-15-7-5-13-14-15/h5,7,9H,2-4,6,8,11H2,1H3,(H,12,16)/t9-/m1/s1
InChIKeyIPQYNOVMPKESND-SECBINFHSA-N
MW257.36 g/mol
LogP-0.14
Rot. Bonds8

About (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide

(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide (PubChem CID 104909015) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide
PubChem CID104909015
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC Name(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide
SMILESCSCC[C@@H](N)C(=O)NCCCn1ccnn1
InChIInChI=1S/C10H19N5OS/c1-17-8-3-9(11)10(16)12-4-2-6-15-7-5-13-14-15/h5,7,9H,2-4,6,8,11H2,1H3,(H,12,16)/t9-/m1/s1
InChIKeyIPQYNOVMPKESND-SECBINFHSA-N
XLogP-0.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[3-(triazol-1-yl)propyl]hexanamide
CID 107146486
(2R)-2-amino-4-methyl-N-[2-(triazol-1-yl)ethyl]pentanamide
CID 104903965
3-amino-2-methoxy-N-[3-(triazol-1-yl)propyl]propanamide
CID 106113671
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
2-acetamido-3-sulfanyl-N-[3-(triazol-1-yl)propyl]propanamide
CID 107769845
(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
(2S)-2-amino-4-methylsulfanyl-N-[4-(triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119311201
(2S)-2-amino-N-[2-(carbamoylamino)ethyl]-4-methylsulfanylbutanamide
CID 81432984
2-methyl-2-[3-(triazol-1-yl)propylcarbamoylamino]propanoic acid
CID 113413133

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide?
The IUPAC name of (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide (CID 104909015) is (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide?
The canonical SMILES for (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide is CSCC[C@@H](N)C(=O)NCCCn1ccnn1.
What is the InChIKey of (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide?
The InChIKey is IPQYNOVMPKESND-SECBINFHSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-17-8-3-9(11)10(16)12-4-2-6-15-7-5-13-14-15/h5,7,9H,2-4,6,8,11H2,1H3,(H,12,16)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide?
(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide has a molecular weight of 257.36 g/mol, XLogP of -0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide is sourced from PubChem (CID 104909015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).