methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate

C21H32N4O6S — CID 58426728

IUPACmethyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate
SMILESCOC(=O)[C@H](CCC(=O)c1ccc(OCCNC2=NCCCN2)cc1)CS(=O)(=O)CCN
InChIInChI=1S/C21H32N4O6S/c1-30-20(27)17(15-32(28,29)14-9-22)5-8-19(26)16-3-6-18(7-4-16)31-13-12-25-21-23-10-2-11-24-21/h3-4,6-7,17H,2,5,8-15,22H2,1H3,(H2,23,24,25)/t17-/m1/s1
InChIKeyNMEKXLHCYKUXTG-QGZVFWFLSA-N
MW468.58 g/mol
LogP0.13
Rot. Bonds13

About methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate

methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate (PubChem CID 58426728) has the molecular formula C21H32N4O6S and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate
PubChem CID58426728
Molecular FormulaC21H32N4O6S
Molecular Weight468.58 g/mol
Exact Mass468.20
IUPAC Namemethyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate
SMILESCOC(=O)[C@H](CCC(=O)c1ccc(OCCNC2=NCCCN2)cc1)CS(=O)(=O)CCN
InChIInChI=1S/C21H32N4O6S/c1-30-20(27)17(15-32(28,29)14-9-22)5-8-19(26)16-3-6-18(7-4-16)31-13-12-25-21-23-10-2-11-24-21/h3-4,6-7,17H,2,5,8-15,22H2,1H3,(H2,23,24,25)/t17-/m1/s1
InChIKeyNMEKXLHCYKUXTG-QGZVFWFLSA-N
XLogP0.13
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate?
The IUPAC name of methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate (CID 58426728) is methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate.
What is the SMILES notation for methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate?
The canonical SMILES for methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate is COC(=O)[C@H](CCC(=O)c1ccc(OCCNC2=NCCCN2)cc1)CS(=O)(=O)CCN.
What is the InChIKey of methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate?
The InChIKey is NMEKXLHCYKUXTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4O6S/c1-30-20(27)17(15-32(28,29)14-9-22)5-8-19(26)16-3-6-18(7-4-16)31-13-12-25-21-23-10-2-11-24-21/h3-4,6-7,17H,2,5,8-15,22H2,1H3,(H2,23,24,25)/t17-/m1/s1.
What are the key properties of methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate?
methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate has a molecular weight of 468.58 g/mol, XLogP of 0.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate is sourced from PubChem (CID 58426728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).