2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid

C14H21N3O4 — CID 79322277

IUPAC2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid
SMILESCCC(C)NC(=O)CCNC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-3-10(2)16-12(18)6-7-15-14(21)11-5-4-8-17(11)9-13(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)
InChIKeyGFEBUDAQZOCMMW-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.61
Rot. Bonds8

About 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid

2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid (PubChem CID 79322277) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid
PubChem CID79322277
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid
SMILESCCC(C)NC(=O)CCNC(=O)c1cccn1CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-3-10(2)16-12(18)6-7-15-14(21)11-5-4-8-17(11)9-13(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20)
InChIKeyGFEBUDAQZOCMMW-UHFFFAOYSA-N
XLogP0.61
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methylbutylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79330816
2-[2-[(3-amino-3-oxopropyl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79325586
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
2-[2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 79324939
2-[2-(1-ethoxypropan-2-ylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79331225
2-[2-[2-(ethylsulfamoyl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 106341844
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
CID 114344226
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-fluoro-3-methylbenzamide
CID 80718445
4-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 61022215
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-iodobenzamide
CID 61150251
2-[2-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]pyrrol-1-yl]acetic acid
CID 114134247
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191435

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid (CID 79322277) is 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid is CCC(C)NC(=O)CCNC(=O)c1cccn1CC(=O)O.
What is the InChIKey of 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid?
The InChIKey is GFEBUDAQZOCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-10(2)16-12(18)6-7-15-14(21)11-5-4-8-17(11)9-13(19)20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,15,21)(H,16,18)(H,19,20).
What are the key properties of 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid?
2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).