(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid

C17H22FN5O6 — CID 10136311

IUPAC(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(O)C[C@@H](CO)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C17H22FN5O6/c18-10-5-20-17(21-6-10)23-11-1-9(2-13(25)3-11)16(29)19-7-14(26)22-12(8-24)4-15(27)28/h1-3,10,12,24-25H,4-8H2,(H,19,29)(H,22,26)(H,27,28)(H2,20,21,23)/t12-/m0/s1
InChIKeyFUDUPFMSSWOCRO-LBPRGKRZSA-N
MW411.39 g/mol
LogP-1.22
Rot. Bonds8

About (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid

(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 10136311) has the molecular formula C17H22FN5O6 and a molecular weight of 411.39 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID10136311
Molecular FormulaC17H22FN5O6
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Name(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(O)C[C@@H](CO)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1
InChIInChI=1S/C17H22FN5O6/c18-10-5-20-17(21-6-10)23-11-1-9(2-13(25)3-11)16(29)19-7-14(26)22-12(8-24)4-15(27)28/h1-3,10,12,24-25H,4-8H2,(H,19,29)(H,22,26)(H,27,28)(H2,20,21,23)/t12-/m0/s1
InChIKeyFUDUPFMSSWOCRO-LBPRGKRZSA-N
XLogP-1.22
TPSA172.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 5-1.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid (CID 10136311) is (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid is O=C(O)C[C@@H](CO)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(F)CN2)c1.
What is the InChIKey of (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is FUDUPFMSSWOCRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FN5O6/c18-10-5-20-17(21-6-10)23-11-1-9(2-13(25)3-11)16(29)19-7-14(26)22-12(8-24)4-15(27)28/h1-3,10,12,24-25H,4-8H2,(H,19,29)(H,22,26)(H,27,28)(H2,20,21,23)/t12-/m0/s1.
What are the key properties of (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
(3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 411.39 g/mol, XLogP of -1.22, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[3-[(5-fluoro-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-5-hydroxybenzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 10136311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).