(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid

C12H20N2O3S — CID 104910508

IUPAC(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
SMILESC#CCN(CCC)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-4-7-14(8-5-2)12(17)13-10(11(15)16)6-9-18-3/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyBVMXMHQLVRHFRB-SNVBAGLBSA-N
MW272.37 g/mol
LogP1.25
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid

(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid (PubChem CID 104910508) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
PubChem CID104910508
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
SMILESC#CCN(CCC)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H20N2O3S/c1-4-7-14(8-5-2)12(17)13-10(11(15)16)6-9-18-3/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)/t10-/m1/s1
InChIKeyBVMXMHQLVRHFRB-SNVBAGLBSA-N
XLogP1.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid (CID 104910508) is (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid is C#CCN(CCC)C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
The InChIKey is BVMXMHQLVRHFRB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-7-14(8-5-2)12(17)13-10(11(15)16)6-9-18-3/h1,10H,5-9H2,2-3H3,(H,13,17)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 104910508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).