(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid

C13H22N2O3 — CID 114202691

IUPAC(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)C
InChIInChI=1S/C13H22N2O3/c1-7-9(8(2)3)14-12(18)15-10(11(16)17)13(4,5)6/h1,8-10H,2-6H3,(H,16,17)(H2,14,15,18)/t9?,10-/m1/s1
InChIKeyRFFCMVBLDBONDH-QVDQXJPCSA-N
MW254.33 g/mol
LogP1.44
Rot. Bonds4

About (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid (PubChem CID 114202691) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid
PubChem CID114202691
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid
SMILESC#CC(NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)C
InChIInChI=1S/C13H22N2O3/c1-7-9(8(2)3)14-12(18)15-10(11(16)17)13(4,5)6/h1,8-10H,2-6H3,(H,16,17)(H2,14,15,18)/t9?,10-/m1/s1
InChIKeyRFFCMVBLDBONDH-QVDQXJPCSA-N
XLogP1.44
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518
(2R)-2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927781
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 61478990
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103112692
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
N-(4-methylpent-1-yn-3-yl)acetamide
CID 123211812
2-(1-cyclohexylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 62405639
(2R)-2-(1-ethylsulfanylpropan-2-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113499263
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61187872
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2S)-3,3-dimethyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 61197432

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid (CID 114202691) is (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid is C#CC(NC(=O)N[C@H](C(=O)O)C(C)(C)C)C(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid?
The InChIKey is RFFCMVBLDBONDH-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7-9(8(2)3)14-12(18)15-10(11(16)17)13(4,5)6/h1,8-10H,2-6H3,(H,16,17)(H2,14,15,18)/t9?,10-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(4-methylpent-1-yn-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114202691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).