4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid

C18H23NO3 — CID 124699854

IUPAC4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@H]1C1CC1
InChIInChI=1S/C18H23NO3/c20-17(21)7-4-10-19(12-13-5-2-1-3-6-13)18(22)16-11-15(16)14-8-9-14/h1-3,5-6,14-16H,4,7-12H2,(H,20,21)/t15-,16+/m0/s1
InChIKeyRNBDCONFPRUXTP-JKSUJKDBSA-N
MW301.39 g/mol
LogP2.93
Rot. Bonds8

About 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid

4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid (PubChem CID 124699854) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
PubChem CID124699854
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@H]1C1CC1
InChIInChI=1S/C18H23NO3/c20-17(21)7-4-10-19(12-13-5-2-1-3-6-13)18(22)16-11-15(16)14-8-9-14/h1-3,5-6,14-16H,4,7-12H2,(H,20,21)/t15-,16+/m0/s1
InChIKeyRNBDCONFPRUXTP-JKSUJKDBSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
CID 120536394
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 63390711
4-[benzyl-(6,6-dioxo-6λ6-thiaspiro[2.5]octane-2-carbonyl)amino]butanoic acid
CID 120689618
4-[benzyl-[4-(cyclopropylcarbamoyl)benzoyl]amino]butanoic acid
CID 120536427
3-[benzyl-(2-methyloxane-3-carbonyl)amino]propanoic acid
CID 136553511
4-[benzyl(2-ethylbutanoyl)amino]butanoic acid
CID 120606664
N-(3-aminopropyl)-N-benzyl-2,2-dimethylcyclopropane-1-carboxamide
CID 107366064
4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
2-[(2-cyclopropylcyclopropanecarbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346792
N-benzyl-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600654

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid?
The IUPAC name of 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid (CID 124699854) is 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@H]1C1CC1.
What is the InChIKey of 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid?
The InChIKey is RNBDCONFPRUXTP-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(21)7-4-10-19(12-13-5-2-1-3-6-13)18(22)16-11-15(16)14-8-9-14/h1-3,5-6,14-16H,4,7-12H2,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid?
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid is sourced from PubChem (CID 124699854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).