(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid

C11H18N2O3 — CID 104864351

IUPAC(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
SMILESC#CCC(C)NC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-5-6-8(4)12-11(16)13-9(7(2)3)10(14)15/h1,7-9H,6H2,2-4H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1
InChIKeyROYONIKHFXEJNM-YGPZHTELSA-N
MW226.28 g/mol
LogP0.81
Rot. Bonds5

About (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid

(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid (PubChem CID 104864351) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
PubChem CID104864351
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
SMILESC#CCC(C)NC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C11H18N2O3/c1-5-6-8(4)12-11(16)13-9(7(2)3)10(14)15/h1,7-9H,6H2,2-4H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1
InChIKeyROYONIKHFXEJNM-YGPZHTELSA-N
XLogP0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.81
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

3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
3-methyl-2-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 61198782
(2S)-2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 54968042
(2R)-4-amino-4-oxo-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid
CID 107829038
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82939192
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
N-pent-4-yn-2-ylpropanamide
CID 115661827
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
1-(1-methylcyclopropyl)-3-pent-4-yn-2-ylurea
CID 131207081
2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 62117292
(2R)-2-(hexan-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010118
1-pent-4-yn-2-yl-3-phenylurea
CID 115661055

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid (CID 104864351) is (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid is C#CCC(C)NC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
The InChIKey is ROYONIKHFXEJNM-YGPZHTELSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-6-8(4)12-11(16)13-9(7(2)3)10(14)15/h1,7-9H,6H2,2-4H3,(H,14,15)(H2,12,13,16)/t8?,9-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid?
(2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(pent-4-yn-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104864351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).