benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate

C19H23N3O5S — CID 9068605

IUPACbenzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H23N3O5S/c1-13(2)17(22-19(24)27-12-14-7-4-3-5-8-14)18(23)21-15-9-6-10-16(11-15)28(20,25)26/h3-11,13,17H,12H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)/t17-/m0/s1
InChIKeyDCAYDXZWTKIAAX-KRWDZBQOSA-N
MW405.48 g/mol
LogP2.22
Rot. Bonds7

About benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate

benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate (PubChem CID 9068605) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
PubChem CID9068605
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Namebenzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C19H23N3O5S/c1-13(2)17(22-19(24)27-12-14-7-4-3-5-8-14)18(23)21-15-9-6-10-16(11-15)28(20,25)26/h3-11,13,17H,12H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)/t17-/m0/s1
InChIKeyDCAYDXZWTKIAAX-KRWDZBQOSA-N
XLogP2.22
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
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(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
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benzyl N-[(2S)-3-methyl-1-oxo-1-(4-phenyldiazenylanilino)butan-2-yl]carbamate
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benzyl N-[(2S)-3-methyl-1-[4-(3-methylbutanoylamino)anilino]-1-oxobutan-2-yl]carbamate
CID 34596309
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate (CID 9068605) is benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate?
The InChIKey is DCAYDXZWTKIAAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-13(2)17(22-19(24)27-12-14-7-4-3-5-8-14)18(23)21-15-9-6-10-16(11-15)28(20,25)26/h3-11,13,17H,12H2,1-2H3,(H,21,23)(H,22,24)(H2,20,25,26)/t17-/m0/s1.
What are the key properties of benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate?
benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate has a molecular weight of 405.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3-methyl-1-oxo-1-(3-sulfamoylanilino)butan-2-yl]carbamate is sourced from PubChem (CID 9068605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).