(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid

C13H22N2O3 — CID 104864322

IUPAC(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
SMILESC#CCC(CC)NC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-7-10(6-2)14-13(18)15-11(12(16)17)8-9(3)4/h1,9-11H,6-8H2,2-4H3,(H,16,17)(H2,14,15,18)/t10?,11-/m1/s1
InChIKeyAZGGYGUDNBMDIX-RRKGBCIJSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds7

About (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid

(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 104864322) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
PubChem CID104864322
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
SMILESC#CCC(CC)NC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-7-10(6-2)14-13(18)15-11(12(16)17)8-9(3)4/h1,9-11H,6-8H2,2-4H3,(H,16,17)(H2,14,15,18)/t10?,11-/m1/s1
InChIKeyAZGGYGUDNBMDIX-RRKGBCIJSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
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)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232168
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524
2-(1-cyclopropylbutan-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 63994181
2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504
(2R)-4-methyl-2-(3-methylbutan-2-ylcarbamoylamino)pentanoic acid
CID 78976126
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
(3S)-3-(aminomethyl)-N-hex-5-yn-3-yl-5-methylhexanamide
CID 104864178
2-(hex-5-yn-3-ylcarbamoylamino)-2-methylpentanoic acid
CID 113364079
(2R)-3-hydroxy-2-(pentan-3-ylcarbamoylamino)propanoic acid
CID 80750743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid (CID 104864322) is (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid is C#CCC(CC)NC(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is AZGGYGUDNBMDIX-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-10(6-2)14-13(18)15-11(12(16)17)8-9(3)4/h1,9-11H,6-8H2,2-4H3,(H,16,17)(H2,14,15,18)/t10?,11-/m1/s1.
What are the key properties of (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid?
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 104864322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).