(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid

C12H22N4O4 — CID 81474444

IUPAC(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCC1CN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1N(C)C
InChIInChI=1S/C12H22N4O4/c1-7-5-16(6-9(7)15(2)3)12(20)14-8(11(18)19)4-10(13)17/h7-9H,4-6H2,1-3H3,(H2,13,17)(H,14,20)(H,18,19)/t7?,8-,9?/m0/s1
InChIKeyUGDUBHRBEDANQW-MGURRDGZSA-N
MW286.33 g/mol
LogP-1.09
Rot. Bonds5

About (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 81474444) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID81474444
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCC1CN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1N(C)C
InChIInChI=1S/C12H22N4O4/c1-7-5-16(6-9(7)15(2)3)12(20)14-8(11(18)19)4-10(13)17/h7-9H,4-6H2,1-3H3,(H2,13,17)(H,14,20)(H,18,19)/t7?,8-,9?/m0/s1
InChIKeyUGDUBHRBEDANQW-MGURRDGZSA-N
XLogP-1.09
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]pentanoic acid
CID 107567351
(2S)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]hexanoic acid
CID 107146370
2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 81474516
(2R)-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 81474894
3-(dimethylamino)-N,4-dimethylpyrrolidine-1-carboxamide
CID 115690689
(2S)-4-amino-4-oxo-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]butanoic acid
CID 103500595
(2S)-5-amino-2-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-5-oxopentanoic acid
CID 104959619
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
(2R)-4-amino-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 114005800
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 81474906
4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 81475356
(2R)-4-amino-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]-4-oxobutanoic acid
CID 107827567

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid (CID 81474444) is (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid is CC1CN(C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1N(C)C.
What is the InChIKey of (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is UGDUBHRBEDANQW-MGURRDGZSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-7-5-16(6-9(7)15(2)3)12(20)14-8(11(18)19)4-10(13)17/h7-9H,4-6H2,1-3H3,(H2,13,17)(H,14,20)(H,18,19)/t7?,8-,9?/m0/s1.
What are the key properties of (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 286.33 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 81474444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).