methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate

C18H24FN5O5 — CID 142132110

IUPACmethyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C18H24FN5O5/c1-10(3-16(27)29-2)23-15(26)9-20-17(28)11-4-13(6-14(25)5-11)24-18-21-7-12(19)8-22-18/h4-6,10,12,25H,3,7-9H2,1-2H3,(H,20,28)(H,23,26)(H2,21,22,24)/t10-/m1/s1
InChIKeyKHOXCGLQLXTQGF-SNVBAGLBSA-N
MW409.42 g/mol
LogP-0.10
Rot. Bonds7

About methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate

methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate (PubChem CID 142132110) has the molecular formula C18H24FN5O5 and a molecular weight of 409.42 g/mol. Its IUPAC name is methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
PubChem CID142132110
Molecular FormulaC18H24FN5O5
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Namemethyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)C[C@@H](C)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C18H24FN5O5/c1-10(3-16(27)29-2)23-15(26)9-20-17(28)11-4-13(6-14(25)5-11)24-18-21-7-12(19)8-22-18/h4-6,10,12,25H,3,7-9H2,1-2H3,(H,20,28)(H,23,26)(H2,21,22,24)/t10-/m1/s1
InChIKeyKHOXCGLQLXTQGF-SNVBAGLBSA-N
XLogP-0.10
TPSA141.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate with MolForge

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Related Compounds

N-[2-[(3,5-dibromophenyl)methylamino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
CID 142920714
(3R)-3-(5-chloro-2-hydroxy-3-methylphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid;ethane
CID 142920756
(3S)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]propanoic acid
CID 10008521
N-[2-[[(1S)-1-(3-tert-butyl-5-chlorophenyl)-3-oxopropyl]amino]-2-oxoethyl]-3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzamide
CID 130349869
(3S)-3-[3-chloro-5-(difluoromethyl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198068
(3S)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]-3-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]propanoic acid
CID 86709949
3-(3-chloro-2-hydroxy-5-methylphenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 142014769
4-(3,5-dichlorophenyl)-4-hydroxy-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]butanoic acid
CID 59897800
(3S)-3-[3-chloro-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 72950693
(3S)-3-[3-chloro-5-(trifluoromethoxy)phenyl]-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130177149
(3S)-3-(3-bromo-5-chlorophenyl)-3-[[2-[[3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoic acid
CID 130198063
N-[2-[[(1S)-1-(5-bromo-3-chloro-2-hydroxyphenyl)propyl]amino]-2-oxoethyl]-3-hydroxy-5-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzamide
CID 54363659

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate?
The IUPAC name of methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate (CID 142132110) is methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate is COC(=O)C[C@@H](C)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1.
What is the InChIKey of methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate?
The InChIKey is KHOXCGLQLXTQGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H24FN5O5/c1-10(3-16(27)29-2)23-15(26)9-20-17(28)11-4-13(6-14(25)5-11)24-18-21-7-12(19)8-22-18/h4-6,10,12,25H,3,7-9H2,1-2H3,(H,20,28)(H,23,26)(H2,21,22,24)/t10-/m1/s1.
What are the key properties of methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate?
methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate has a molecular weight of 409.42 g/mol, XLogP of -0.10, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 142132110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).