prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate

C13H24N2O3S — CID 174555964

IUPACprop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate
SMILESC=CCOC(=O)N(CC(C)(C)S)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H24N2O3S/c1-6-7-18-12(17)15(8-13(4,5)19)11(16)10(14)9(2)3/h6,9-10,19H,1,7-8,14H2,2-5H3/t10-/m0/s1
InChIKeyPYRKDEWVVJFQSA-JTQLQIEISA-N
MW288.41 g/mol
LogP1.83
Rot. Bonds6

About prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate

prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate (PubChem CID 174555964) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate
PubChem CID174555964
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameprop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate
SMILESC=CCOC(=O)N(CC(C)(C)S)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H24N2O3S/c1-6-7-18-12(17)15(8-13(4,5)19)11(16)10(14)9(2)3/h6,9-10,19H,1,7-8,14H2,2-5H3/t10-/m0/s1
InChIKeyPYRKDEWVVJFQSA-JTQLQIEISA-N
XLogP1.83
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
CID 164953178
iron;prop-2-enyl N,N-bis(sulfanyl)carbamate
CID 87288667
prop-2-enyl 2-aminopropanoate
CID 91515395
prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
CID 167139878
2,2-dimethyl-3-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid;sulfane
CID 159516913
prop-2-enyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630010
prop-2-enyl (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 124630009
(2S)-2-amino-N-(2-hydroxy-2-methylpropyl)-N,3-dimethylbutanamide
CID 79377276
(2S)-2-amino-N,3-dimethyl-N-pent-4-enylbutanamide
CID 15511724
fermium;2-methyl-3-[methyl(prop-2-enoxycarbonyl)amino]-2-(oxomethylamino)propanoic acid
CID 171810743
2,2-dimethyl-4-[methyl(prop-2-enoxycarbonyl)amino]butanoic acid
CID 167656889
CID 58877383
CID 58877383

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate (CID 174555964) is prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate is C=CCOC(=O)N(CC(C)(C)S)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate?
The InChIKey is PYRKDEWVVJFQSA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-6-7-18-12(17)15(8-13(4,5)19)11(16)10(14)9(2)3/h6,9-10,19H,1,7-8,14H2,2-5H3/t10-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate?
prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate has a molecular weight of 288.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-2-amino-3-methylbutanoyl]-N-(2-methyl-2-sulfanylpropyl)carbamate is sourced from PubChem (CID 174555964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).