3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid

C14H21ClN4O5S2 — CID 177035694

IUPAC3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N=S(=O)(NC(=O)C(N)CC(=O)O)c1cc(Cl)cs1
InChIInChI=1S/C14H21ClN4O5S2/c1-7(2)3-9(16)13(22)18-26(24,12-4-8(15)6-25-12)19-14(23)10(17)5-11(20)21/h4,6-7,9-10H,3,5,16-17H2,1-2H3,(H,20,21)(H,18,19,22,23,24)/t9-,10?,26?/m0/s1
InChIKeyFERHYIPSZPCDON-QXYFFFJKSA-N
MW424.93 g/mol
LogP0.96
Rot. Bonds8

About 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid

3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid (PubChem CID 177035694) has the molecular formula C14H21ClN4O5S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
PubChem CID177035694
Molecular FormulaC14H21ClN4O5S2
Molecular Weight424.93 g/mol
Exact Mass424.06
IUPAC Name3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N=S(=O)(NC(=O)C(N)CC(=O)O)c1cc(Cl)cs1
InChIInChI=1S/C14H21ClN4O5S2/c1-7(2)3-9(16)13(22)18-26(24,12-4-8(15)6-25-12)19-14(23)10(17)5-11(20)21/h4,6-7,9-10H,3,5,16-17H2,1-2H3,(H,20,21)(H,18,19,22,23,24)/t9-,10?,26?/m0/s1
InChIKeyFERHYIPSZPCDON-QXYFFFJKSA-N
XLogP0.96
TPSA164.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035504
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-[[2-(4-cyanophenyl)acetyl]amino]-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035484
2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
CID 177035452
3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
CID 177035634
(2S)-2-amino-N-(amino-oxo-phenyl-λ6-sulfanylidene)-4-methylpentanamide
CID 156530582
3-amino-3-(4-chlorothiophen-2-yl)propanoic acid
CID 15311718
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-methylpentanamide
CID 81354853
(2S)-2-amino-N-[amino-oxo-(5-propan-2-ylthiophen-2-yl)-λ6-sulfanylidene]-4-methylpentanamide
CID 156531215
3-amino-4-[1-(3-chlorophenyl)propylamino]-4-oxobutanoic acid
CID 64894322
2-amino-N-(1-hydroxybutan-2-yl)-4-methylpentanamide
CID 43500021
[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035502

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid (CID 177035694) is 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](N)C(=O)N=S(=O)(NC(=O)C(N)CC(=O)O)c1cc(Cl)cs1.
What is the InChIKey of 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid?
The InChIKey is FERHYIPSZPCDON-QXYFFFJKSA-N. The full InChI is InChI=1S/C14H21ClN4O5S2/c1-7(2)3-9(16)13(22)18-26(24,12-4-8(15)6-25-12)19-14(23)10(17)5-11(20)21/h4,6-7,9-10H,3,5,16-17H2,1-2H3,(H,20,21)(H,18,19,22,23,24)/t9-,10?,26?/m0/s1.
What are the key properties of 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid?
3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid has a molecular weight of 424.93 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 177035694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).