methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate

C15H22ClN3O3 — CID 122154949

IUPACmethyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCCCNC(=O)c1ccnc(Cl)c1)C(C)C
InChIInChI=1S/C15H22ClN3O3/c1-10(2)13(15(21)22-3)18-6-4-7-19-14(20)11-5-8-17-12(16)9-11/h5,8-10,13,18H,4,6-7H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyLOXHREMVCVBVJW-ZDUSSCGKSA-N
MW327.81 g/mol
LogP1.64
Rot. Bonds8

About methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate

methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate (PubChem CID 122154949) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate
PubChem CID122154949
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Namemethyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCCCNC(=O)c1ccnc(Cl)c1)C(C)C
InChIInChI=1S/C15H22ClN3O3/c1-10(2)13(15(21)22-3)18-6-4-7-19-14(20)11-5-8-17-12(16)9-11/h5,8-10,13,18H,4,6-7H2,1-3H3,(H,19,20)/t13-/m0/s1
InChIKeyLOXHREMVCVBVJW-ZDUSSCGKSA-N
XLogP1.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-chloropyridine-4-carbonyl)amino]-3-methylpentanoate
CID 60716809
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191
2-chloro-N-(3-methylsulfanylbutyl)pyridine-4-carboxamide
CID 115604079
3,4-dichloro-N-[3-(propan-2-ylamino)propyl]benzamide
CID 142594884
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
CID 35371155
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-chloropyridine-4-carboxamide
CID 103767651
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-chloropyridine-4-carboxamide
CID 61053305
2-chloro-N-pent-3-ynylpyridine-4-carboxamide
CID 115977384
3-[(2-chloropyridine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104877898
2-chloro-N-(2-cyanoethyl)pyridine-4-carboxamide
CID 14054594
2-chloro-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-4-carboxamide
CID 111483981
ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate (CID 122154949) is methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate is COC(=O)[C@@H](NCCCNC(=O)c1ccnc(Cl)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate?
The InChIKey is LOXHREMVCVBVJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10(2)13(15(21)22-3)18-6-4-7-19-14(20)11-5-8-17-12(16)9-11/h5,8-10,13,18H,4,6-7H2,1-3H3,(H,19,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate?
methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate has a molecular weight of 327.81 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(2-chloropyridine-4-carbonyl)amino]propylamino]-3-methylbutanoate is sourced from PubChem (CID 122154949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).