3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid

C10H13N3O3 — CID 64894990

IUPAC3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
SMILESCc1ccncc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C10H13N3O3/c1-6-2-3-12-5-8(6)13-10(16)7(11)4-9(14)15/h2-3,5,7H,4,11H2,1H3,(H,13,16)(H,14,15)
InChIKeyNGQSVAJMMNZKFK-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.13
Rot. Bonds4

About 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid

3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid (PubChem CID 64894990) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
PubChem CID64894990
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid
SMILESCc1ccncc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C10H13N3O3/c1-6-2-3-12-5-8(6)13-10(16)7(11)4-9(14)15/h2-3,5,7H,4,11H2,1H3,(H,13,16)(H,14,15)
InChIKeyNGQSVAJMMNZKFK-UHFFFAOYSA-N
XLogP0.13
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methyl-N-(4-methyl-3-pyridinyl)pentanamide
CID 63327835
2-amino-3-methoxy-N-(4-methyl-3-pyridinyl)propanamide
CID 81089004
(2S)-2-amino-N-(4-methyl-3-pyridinyl)-4-methylsulfanylbutanamide
CID 63327708
3-amino-2-methyl-N-(4-methyl-3-pyridinyl)butanamide;dihydrochloride
CID 120503193
1,3-bis(4-methyl-3-pyridinyl)urea
CID 86818735
2-acetamido-N-(4-methyl-3-pyridinyl)-3-sulfanylpropanamide
CID 107769542
(2S)-4-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]-4-oxobutanoic acid
CID 63327853
(2R)-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107566981
3-amino-2-benzyl-N-(4-methyl-3-pyridinyl)-3-sulfanylidenepropanamide
CID 63327676
(2R)-5-amino-2-[(4-methyl-3-pyridinyl)carbamoylamino]-5-oxopentanoic acid
CID 107830876
1-ethyl-3-(4-methyl-3-pyridinyl)urea
CID 115776522
(2R)-3-cyclopropyl-2-methyl-N-(4-methyl-3-pyridinyl)propanamide
CID 169408183

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid (CID 64894990) is 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid is Cc1ccncc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid?
The InChIKey is NGQSVAJMMNZKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-6-2-3-12-5-8(6)13-10(16)7(11)4-9(14)15/h2-3,5,7H,4,11H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid?
3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methyl-3-pyridinyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).