methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate

C15H23N3O5S — CID 51432316

IUPACmethyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C15H23N3O5S/c1-4-10(2)13(14(19)23-3)18-15(20)17-9-11-5-7-12(8-6-11)24(16,21)22/h5-8,10,13H,4,9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t10-,13-/m1/s1
InChIKeyKRACPILRQKWXJU-ZWNOBZJWSA-N
MW357.43 g/mol
LogP0.72
Rot. Bonds7

About methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate

methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate (PubChem CID 51432316) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
PubChem CID51432316
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Namemethyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C15H23N3O5S/c1-4-10(2)13(14(19)23-3)18-15(20)17-9-11-5-7-12(8-6-11)24(16,21)22/h5-8,10,13H,4,9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t10-,13-/m1/s1
InChIKeyKRACPILRQKWXJU-ZWNOBZJWSA-N
XLogP0.72
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
CID 4593690
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
(2S,3S)-3-methyl-2-[(4-methylphenyl)methylcarbamoylamino]pentanoate
CID 7680728
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
CID 5054603

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
The IUPAC name of methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate (CID 51432316) is methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate.
What is the SMILES notation for methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
The canonical SMILES for methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate is CC[C@@H](C)[C@@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
The InChIKey is KRACPILRQKWXJU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-4-10(2)13(14(19)23-3)18-15(20)17-9-11-5-7-12(8-6-11)24(16,21)22/h5-8,10,13H,4,9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t10-,13-/m1/s1.
What are the key properties of methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate?
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate has a molecular weight of 357.43 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate is sourced from PubChem (CID 51432316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).