(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

C16H18ClN7O5 — CID 55927048

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C16H18ClN7O5/c1-7(2)12(14(26)29-6-11-20-15(18)23-16(19)21-11)22-13(25)9-4-3-8(24(27)28)5-10(9)17/h3-5,7,12H,6H2,1-2H3,(H,22,25)(H4,18,19,20,21,23)/t12-/m0/s1
InChIKeyXODLBBRMWWIMLY-LBPRGKRZSA-N
MW423.82 g/mol
LogP1.10
Rot. Bonds7

About (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55927048) has the molecular formula C16H18ClN7O5 and a molecular weight of 423.82 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55927048
Molecular FormulaC16H18ClN7O5
Molecular Weight423.82 g/mol
Exact Mass423.11
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1nc(N)nc(N)n1
InChIInChI=1S/C16H18ClN7O5/c1-7(2)12(14(26)29-6-11-20-15(18)23-16(19)21-11)22-13(25)9-4-3-8(24(27)28)5-10(9)17/h3-5,7,12H,6H2,1-2H3,(H,22,25)(H4,18,19,20,21,23)/t12-/m0/s1
InChIKeyXODLBBRMWWIMLY-LBPRGKRZSA-N
XLogP1.10
TPSA189.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55935205
(3-phenyl-1,2-oxazol-5-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 37142725
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324602
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928509
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941367
2-chloro-N-[1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51148969
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
N-[1-(3-aminobutylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119498130
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55324431
2-chloro-N-[(2S)-1-[1-(3-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55943592

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate (CID 55927048) is (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is XODLBBRMWWIMLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClN7O5/c1-7(2)12(14(26)29-6-11-20-15(18)23-16(19)21-11)22-13(25)9-4-3-8(24(27)28)5-10(9)17/h3-5,7,12H,6H2,1-2H3,(H,22,25)(H4,18,19,20,21,23)/t12-/m0/s1.
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 423.82 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55927048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).