methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate

C13H17ClN4O4 — CID 130447989

IUPACmethyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate
SMILESCCC(=O)NC(CC(=O)OC)C(=O)Nc1nc(Cl)ccc1N
InChIInChI=1S/C13H17ClN4O4/c1-3-10(19)16-8(6-11(20)22-2)13(21)18-12-7(15)4-5-9(14)17-12/h4-5,8H,3,6,15H2,1-2H3,(H,16,19)(H,17,18,21)
InChIKeyJKJYJMPATJZUIX-UHFFFAOYSA-N
MW328.76 g/mol
LogP0.71
Rot. Bonds6

About methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate

methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate (PubChem CID 130447989) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate
PubChem CID130447989
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Namemethyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate
SMILESCCC(=O)NC(CC(=O)OC)C(=O)Nc1nc(Cl)ccc1N
InChIInChI=1S/C13H17ClN4O4/c1-3-10(19)16-8(6-11(20)22-2)13(21)18-12-7(15)4-5-9(14)17-12/h4-5,8H,3,6,15H2,1-2H3,(H,16,19)(H,17,18,21)
InChIKeyJKJYJMPATJZUIX-UHFFFAOYSA-N
XLogP0.71
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-3-oxopropanoate
CID 89404313
methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
CID 133444300
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
methyl 2-[(2-amino-6-chloro-3-pyridinyl)sulfanyl]acetate
CID 156861837
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 107338809
N-(5-amino-6-methyl-2-pyridinyl)propanamide
CID 82330911
6-chloro-2-N-(2-methylbutyl)pyridine-2,3-diamine
CID 115474096
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
dimethyl 2-[[2-(4-aminophenyl)acetyl]amino]butanedioate;hydrochloride
CID 119768777
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
dimethyl 2-[(6-chloro-4-methyl-3-nitro-2-pyridinyl)amino]butanedioate
CID 118107020
methyl 4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutanoate
CID 171895389

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate?
The IUPAC name of methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate (CID 130447989) is methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate.
What is the SMILES notation for methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate?
The canonical SMILES for methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate is CCC(=O)NC(CC(=O)OC)C(=O)Nc1nc(Cl)ccc1N.
What is the InChIKey of methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate?
The InChIKey is JKJYJMPATJZUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O4/c1-3-10(19)16-8(6-11(20)22-2)13(21)18-12-7(15)4-5-9(14)17-12/h4-5,8H,3,6,15H2,1-2H3,(H,16,19)(H,17,18,21).
What are the key properties of methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate?
methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate has a molecular weight of 328.76 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-6-chloro-2-pyridinyl)amino]-4-oxo-3-(propanoylamino)butanoate is sourced from PubChem (CID 130447989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).