2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid

C12H22N2O3 — CID 106330764

IUPAC2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
SMILESC=CCC(NC(=O)NC(C)(CC)CC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-8-9(10(15)16)13-11(17)14-12(4,6-2)7-3/h5,9H,1,6-8H2,2-4H3,(H,15,16)(H2,13,14,17)
InChIKeyNNRZUYOSEFGBSJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.89
Rot. Bonds7

About 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid

2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid (PubChem CID 106330764) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid.

Molecular Properties

Compound Name2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
PubChem CID106330764
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
SMILESC=CCC(NC(=O)NC(C)(CC)CC)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-8-9(10(15)16)13-11(17)14-12(4,6-2)7-3/h5,9H,1,6-8H2,2-4H3,(H,15,16)(H2,13,14,17)
InChIKeyNNRZUYOSEFGBSJ-UHFFFAOYSA-N
XLogP1.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330722
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330759
2-(3-methylpentan-3-ylcarbamoylamino)-3-phenylpropanoic acid
CID 106330586
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
CID 106900498
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
CID 114114312
3-(1H-imidazol-5-yl)-2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330520
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
CID 114101302
(2R)-2-[[(2S)-2-formamidopent-4-enoyl]amino]pent-4-enoic acid
CID 89064359
(2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-4-enoic acid
CID 87606931

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid?
The IUPAC name of 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid (CID 106330764) is 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid.
What is the SMILES notation for 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid?
The canonical SMILES for 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid is C=CCC(NC(=O)NC(C)(CC)CC)C(=O)O.
What is the InChIKey of 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid?
The InChIKey is NNRZUYOSEFGBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-8-9(10(15)16)13-11(17)14-12(4,6-2)7-3/h5,9H,1,6-8H2,2-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid?
2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid is sourced from PubChem (CID 106330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).