[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium

C18H36N3O5S2+ — CID 147165361

IUPAC[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium
SMILESCC(NC(C)(C)C)C(=O)OC(CSSCC(N)C(=O)O)C([NH3+])C(=O)C(C)(C)C
InChIInChI=1S/C18H35N3O5S2/c1-10(21-18(5,6)7)16(25)26-12(13(20)14(22)17(2,3)4)9-28-27-8-11(19)15(23)24/h10-13,21H,8-9,19-20H2,1-7H3,(H,23,24)/p+1
InChIKeyBWQUNAGUYCCLSP-UHFFFAOYSA-O
MW438.64 g/mol
LogP0.69
Rot. Bonds11

About [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium

[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium (PubChem CID 147165361) has the molecular formula C18H36N3O5S2+ and a molecular weight of 438.64 g/mol. Its IUPAC name is [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium.

Molecular Properties

Compound Name[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium
PubChem CID147165361
Molecular FormulaC18H36N3O5S2+
Molecular Weight438.64 g/mol
Exact Mass438.21
IUPAC Name[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium
SMILESCC(NC(C)(C)C)C(=O)OC(CSSCC(N)C(=O)O)C([NH3+])C(=O)C(C)(C)C
InChIInChI=1S/C18H35N3O5S2/c1-10(21-18(5,6)7)16(25)26-12(13(20)14(22)17(2,3)4)9-28-27-8-11(19)15(23)24/h10-13,21H,8-9,19-20H2,1-7H3,(H,23,24)/p+1
InChIKeyBWQUNAGUYCCLSP-UHFFFAOYSA-O
XLogP0.69
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate
CID 91549710
(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
CID 122677561
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
CID 165172984

Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium?
The IUPAC name of [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium (CID 147165361) is [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium.
What is the SMILES notation for [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium?
The canonical SMILES for [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium is CC(NC(C)(C)C)C(=O)OC(CSSCC(N)C(=O)O)C([NH3+])C(=O)C(C)(C)C.
What is the InChIKey of [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium?
The InChIKey is BWQUNAGUYCCLSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H35N3O5S2/c1-10(21-18(5,6)7)16(25)26-12(13(20)14(22)17(2,3)4)9-28-27-8-11(19)15(23)24/h10-13,21H,8-9,19-20H2,1-7H3,(H,23,24)/p+1.
What are the key properties of [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium?
[1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium has a molecular weight of 438.64 g/mol, XLogP of 0.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-2-carboxyethyl)disulfanyl]-2-[2-(tert-butylamino)propanoyloxy]-5,5-dimethyl-4-oxohexan-3-yl]azanium is sourced from PubChem (CID 147165361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).