2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid

C13H22N2O3 — CID 114114312

IUPAC2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCC1(C(C)C)CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-5-10(11(16)17)15-12(18)14-8-13(6-7-13)9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyABHYUBRJQIVAED-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.75
Rot. Bonds7

About 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid

2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid (PubChem CID 114114312) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
PubChem CID114114312
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid
SMILESC=CCC(NC(=O)NCC1(C(C)C)CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-4-5-10(11(16)17)15-12(18)14-8-13(6-7-13)9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyABHYUBRJQIVAED-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

(2R)-3-methyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]butanoic acid
CID 114114328
2-[(4-ethylphenyl)methylcarbamoylamino]pent-4-enoic acid
CID 106900498
(E)-4-oxo-4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]but-2-enoic acid
CID 114114061
2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pent-4-enoic acid
CID 114126259
2-(3-methylpentan-3-ylcarbamoylamino)pent-4-enoic acid
CID 106330764
2-[3-(methanesulfonamido)propylcarbamoylamino]pent-4-enoic acid
CID 106340387
2-(2,3-dimethoxypropylcarbamoylamino)pent-4-enoic acid
CID 114101302
2-methyl-N-[(1-propan-2-ylcyclopropyl)methyl]propanamide
CID 103742398
(2S)-4-methyl-2-[(1-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 63830703
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
3-methoxy-2-[[1-(2-methylpropyl)cyclopentyl]methylcarbamoylamino]propanoic acid
CID 81085411
2-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 113364459

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid?
The IUPAC name of 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid (CID 114114312) is 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid.
What is the SMILES notation for 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid?
The canonical SMILES for 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid is C=CCC(NC(=O)NCC1(C(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid?
The InChIKey is ABHYUBRJQIVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-10(11(16)17)15-12(18)14-8-13(6-7-13)9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid?
2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]pent-4-enoic acid is sourced from PubChem (CID 114114312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).