2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C14H21N3O5 — CID 67395765

IUPAC2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C14H21N3O5/c1-15-13(20)11(18)9(7-8-4-5-8)16-12(19)10-3-2-6-17(10)14(21)22/h8-10H,2-7H2,1H3,(H,15,20)(H,16,19)(H,21,22)/t9-,10?/m0/s1
InChIKeyNATBRGMLENGVEF-RGURZIINSA-N
MW311.34 g/mol
LogP-0.27
Rot. Bonds6

About 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 67395765) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID67395765
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C14H21N3O5/c1-15-13(20)11(18)9(7-8-4-5-8)16-12(19)10-3-2-6-17(10)14(21)22/h8-10H,2-7H2,1H3,(H,15,20)(H,16,19)(H,21,22)/t9-,10?/m0/s1
InChIKeyNATBRGMLENGVEF-RGURZIINSA-N
XLogP-0.27
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 165393708
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70332502
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143314594
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143354355
(2S)-1-[(3S)-3-amino-4,4-dimethylpent-1-en-2-yl]-N-(1-cyclopropyl-3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide
CID 143101846
N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-methylpyrrolidine-2-carboxamide
CID 143357934
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]pyrrolidine-2-carboxamide
CID 58262796
cyclopropylmethyl 2-[[1-[(2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143354605
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[[2-(cyclopropylmethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143360265
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
cyclopropyl N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58262946

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 67395765) is 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NATBRGMLENGVEF-RGURZIINSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-15-13(20)11(18)9(7-8-4-5-8)16-12(19)10-3-2-6-17(10)14(21)22/h8-10H,2-7H2,1H3,(H,15,20)(H,16,19)(H,21,22)/t9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67395765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).