(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid

C12H21NO3 — CID 100675290

IUPAC(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid
SMILESC/C=C(/C)C(=O)NC[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-9(4)11(14)13-7-10(12(15)16)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,13,14)(H,15,16)/b9-5-/t10-/m1/s1
InChIKeyQAEXLQGGWCDCGB-HYHWUIIZSA-N
MW227.30 g/mol
LogP1.82
Rot. Bonds6

About (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid

(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid (PubChem CID 100675290) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid
PubChem CID100675290
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid
SMILESC/C=C(/C)C(=O)NC[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-5-9(4)11(14)13-7-10(12(15)16)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,13,14)(H,15,16)/b9-5-/t10-/m1/s1
InChIKeyQAEXLQGGWCDCGB-HYHWUIIZSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid (CID 100675290) is (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid is C/C=C(/C)C(=O)NC[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid?
The InChIKey is QAEXLQGGWCDCGB-HYHWUIIZSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-9(4)11(14)13-7-10(12(15)16)6-8(2)3/h5,8,10H,6-7H2,1-4H3,(H,13,14)(H,15,16)/b9-5-/t10-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid?
(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 100675290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).