methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

C22H19Cl2N5O4 — CID 86600884

IUPACmethyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2cncnc2N)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H19Cl2N5O4/c1-33-22(32)17(29-21(31)18-15(23)3-2-4-16(18)24)9-12-5-7-13(8-6-12)28-20(30)14-10-26-11-27-19(14)25/h2-8,10-11,17H,9H2,1H3,(H,28,30)(H,29,31)(H2,25,26,27)/t17-/m0/s1
InChIKeyYJMGRTPUOBBDSN-KRWDZBQOSA-N
MW488.33 g/mol
LogP3.13
Rot. Bonds7

About methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 86600884) has the molecular formula C22H19Cl2N5O4 and a molecular weight of 488.33 g/mol. Its IUPAC name is methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID86600884
Molecular FormulaC22H19Cl2N5O4
Molecular Weight488.33 g/mol
Exact Mass487.08
IUPAC Namemethyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(NC(=O)c2cncnc2N)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H19Cl2N5O4/c1-33-22(32)17(29-21(31)18-15(23)3-2-4-16(18)24)9-12-5-7-13(8-6-12)28-20(30)14-10-26-11-27-19(14)25/h2-8,10-11,17H,9H2,1H3,(H,28,30)(H,29,31)(H2,25,26,27)/t17-/m0/s1
InChIKeyYJMGRTPUOBBDSN-KRWDZBQOSA-N
XLogP3.13
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 20653591
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 54019591
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 86600884) is methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(NC(=O)c2cncnc2N)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is YJMGRTPUOBBDSN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19Cl2N5O4/c1-33-22(32)17(29-21(31)18-15(23)3-2-4-16(18)24)9-12-5-7-13(8-6-12)28-20(30)14-10-26-11-27-19(14)25/h2-8,10-11,17H,9H2,1H3,(H,28,30)(H,29,31)(H2,25,26,27)/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 488.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 86600884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).