(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid

C12H20N2O3 — CID 106232168

IUPAC(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
SMILESC#CC(CC)NC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-9(6-2)13-12(17)14-10(11(15)16)7-8(3)4/h1,8-10H,6-7H2,2-4H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1
InChIKeyWEXBPIMBTNOKEZ-QVDQXJPCSA-N
MW240.30 g/mol
LogP1.20
Rot. Bonds6

About (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid

(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid (PubChem CID 106232168) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
PubChem CID106232168
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
SMILESC#CC(CC)NC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-5-9(6-2)13-12(17)14-10(11(15)16)7-8(3)4/h1,8-10H,6-7H2,2-4H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1
InChIKeyWEXBPIMBTNOKEZ-QVDQXJPCSA-N
XLogP1.20
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.20
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

2-(pent-1-yn-3-ylcarbamoylamino)pent-4-ynoic acid
CID 106232328
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524
(2R)-2-(hex-5-yn-3-ylcarbamoylamino)-4-methylpentanoic acid
CID 104864322
4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232166
(2R)-4-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232006
(2R)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232347
(2S)-4-amino-4-oxo-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232197
3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid (CID 106232168) is (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid is C#CC(CC)NC(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
The InChIKey is WEXBPIMBTNOKEZ-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-9(6-2)13-12(17)14-10(11(15)16)7-8(3)4/h1,8-10H,6-7H2,2-4H3,(H,15,16)(H2,13,14,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid?
(2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106232168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).