S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate

C17H29N3O5S — CID 137452561

IUPACS-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate
SMILESCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C
InChIInChI=1S/C17H29N3O5S/c1-10(6-7-12(22)8-15(24)26-17(3,4)5)19-16(25)13(9-14(18)23)20-11(2)21/h10,13H,6-9H2,1-5H3,(H2,18,23)(H,19,25)(H,20,21)/t10-,13+/m0/s1
InChIKeyALXVEPFVSNCFQX-GXFFZTMASA-N
MW387.50 g/mol
LogP0.67
Rot. Bonds10

About S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate

S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate (PubChem CID 137452561) has the molecular formula C17H29N3O5S and a molecular weight of 387.50 g/mol. Its IUPAC name is S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate.

Molecular Properties

Compound NameS-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate
PubChem CID137452561
Molecular FormulaC17H29N3O5S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC NameS-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate
SMILESCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C
InChIInChI=1S/C17H29N3O5S/c1-10(6-7-12(22)8-15(24)26-17(3,4)5)19-16(25)13(9-14(18)23)20-11(2)21/h10,13H,6-9H2,1-5H3,(H2,18,23)(H,19,25)(H,20,21)/t10-,13+/m0/s1
InChIKeyALXVEPFVSNCFQX-GXFFZTMASA-N
XLogP0.67
TPSA135.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate with MolForge

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Related Compounds

4-[[2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]acetyl]amino]pentanoic acid
CID 146213659
(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
CID 10590079
N-[7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide
CID 163062631
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041700
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041698
2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 137452584
(5R)-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(2R)-4-carboxy-1-[[(2R)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-6-oxohexanoic acid
CID 167162401
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]-5-oxopentanoic acid
CID 175714774
(4R)-4-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-4-amino-4-oxobutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-5-oxopentanoic acid
CID 155280251
(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-amino-5-oxopentanoic acid
CID 11722500
2-[(2-acetamido-3-carboxypropanoyl)amino]-5-amino-5-oxopentanoic acid
CID 73073678

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate?
The IUPAC name of S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate (CID 137452561) is S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate.
What is the SMILES notation for S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate?
The canonical SMILES for S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate is CC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate?
The InChIKey is ALXVEPFVSNCFQX-GXFFZTMASA-N. The full InChI is InChI=1S/C17H29N3O5S/c1-10(6-7-12(22)8-15(24)26-17(3,4)5)19-16(25)13(9-14(18)23)20-11(2)21/h10,13H,6-9H2,1-5H3,(H2,18,23)(H,19,25)(H,20,21)/t10-,13+/m0/s1.
What are the key properties of S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate?
S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate has a molecular weight of 387.50 g/mol, XLogP of 0.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate is sourced from PubChem (CID 137452561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).