2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid

C17H23N3O4 — CID 122100535

IUPAC2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)NC(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C17H23N3O4/c1-12(16(22)23)20(14-7-8-14)10-9-15(21)19-17(24)18-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,22,23)(H2,18,19,21,24)
InChIKeyUIDYPZBGNKIONK-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.34
Rot. Bonds8

About 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid

2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid (PubChem CID 122100535) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
PubChem CID122100535
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)NC(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C17H23N3O4/c1-12(16(22)23)20(14-7-8-14)10-9-15(21)19-17(24)18-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,22,23)(H2,18,19,21,24)
InChIKeyUIDYPZBGNKIONK-UHFFFAOYSA-N
XLogP1.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 122083043
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
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CID 24674360
N-(benzylcarbamoyl)-2-[cyclopropyl(2-hydroxyethyl)amino]acetamide
CID 60510233
3-[[2-(benzylcarbamoylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119912328
6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
3-[acetyl(cyclopentyl)amino]-N-benzylpropanamide
CID 113116330
2-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid
CID 122100534
N-(benzylcarbamoyl)-3-pyrimidin-2-ylsulfanylpropanamide
CID 24595014
N-(benzylcarbamoyl)-2-[2-[cyclopentyl(methyl)amino]anilino]acetamide
CID 71849649
2-[cyclopropyl-[2-(3,3-diphenylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 122100872
2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100876

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid (CID 122100535) is 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid is CC(C(=O)O)N(CCC(=O)NC(=O)NCc1ccccc1)C1CC1.
What is the InChIKey of 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
The InChIKey is UIDYPZBGNKIONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(16(22)23)20(14-7-8-14)10-9-15(21)19-17(24)18-11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,22,23)(H2,18,19,21,24).
What are the key properties of 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid?
2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzylcarbamoylamino)-3-oxopropyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122100535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).