methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate

C14H21N3O5S — CID 945536

IUPACmethyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S/c1-9(2)8-12(13(18)22-3)17-14(19)16-10-4-6-11(7-5-10)23(15,20)21/h4-7,9,12H,8H2,1-3H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
InChIKeyLKRIAGBFXPHNKT-LBPRGKRZSA-N
MW343.41 g/mol
LogP1.04
Rot. Bonds6

About methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate

methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate (PubChem CID 945536) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate
PubChem CID945536
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Namemethyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H21N3O5S/c1-9(2)8-12(13(18)22-3)17-14(19)16-10-4-6-11(7-5-10)23(15,20)21/h4-7,9,12H,8H2,1-3H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
InChIKeyLKRIAGBFXPHNKT-LBPRGKRZSA-N
XLogP1.04
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalanine
CID 664225
methyl N-[(4-sulfamoylphenyl)carbamoyl]-L-phenylalaninate
CID 664541
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-ureido]-butyric acid methyl ester
CID 947326
methyl N-{[4-(acetylamino)phenyl]sulfonyl}alaninate
CID 3245529
Methyl 4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate
CID 3371597
(S)-4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10497717
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10568499
(2S,3S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10712555
6-Amino-2-[3-(4-sulfamoyl-phenyl)-thioureido]-hexanoic acid
CID 44363386
{4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoylamino}-acetic acid
CID 44363444
3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 44363589

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate (CID 945536) is methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate?
The InChIKey is LKRIAGBFXPHNKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-9(2)8-12(13(18)22-3)17-14(19)16-10-4-6-11(7-5-10)23(15,20)21/h4-7,9,12H,8H2,1-3H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate?
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate has a molecular weight of 343.41 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoate is sourced from PubChem (CID 945536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).