(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid

C14H25N3O6S — CID 21053788

IUPAC(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)O.N[C@](CS)(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C9H14N2O4S.C5H11NO2/c10-9(5-16,8(14)15)11-6(12)3-1-2-4-7(11)13;1-3(2)4(6)5(7)8/h16H,1-5,10H2,(H,14,15);3-4H,6H2,1-2H3,(H,7,8)/t9-;4-/m00/s1
InChIKeyKZHDUXSVTYONRZ-AGAVTAENSA-N
MW363.44 g/mol
LogP-0.36
Rot. Bonds5

About (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid

(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid (PubChem CID 21053788) has the molecular formula C14H25N3O6S and a molecular weight of 363.44 g/mol. Its IUPAC name is (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid
PubChem CID21053788
Molecular FormulaC14H25N3O6S
Molecular Weight363.44 g/mol
Exact Mass363.15
IUPAC Name(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid
SMILESCC(C)[C@H](N)C(=O)O.N[C@](CS)(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C9H14N2O4S.C5H11NO2/c10-9(5-16,8(14)15)11-6(12)3-1-2-4-7(11)13;1-3(2)4(6)5(7)8/h16H,1-5,10H2,(H,14,15);3-4H,6H2,1-2H3,(H,7,8)/t9-;4-/m00/s1
InChIKeyKZHDUXSVTYONRZ-AGAVTAENSA-N
XLogP-0.36
TPSA164.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
2-amino-3-methylbutanoic acid;butanedioic acid
CID 87123130
2-(2,7-dioxoazepan-1-yl)propanoic acid
CID 43446708
(2S)-2-amino-3-methylbutanoic acid;oxolane
CID 67900314
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid (CID 21053788) is (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid is CC(C)[C@H](N)C(=O)O.N[C@](CS)(C(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid?
The InChIKey is KZHDUXSVTYONRZ-AGAVTAENSA-N. The full InChI is InChI=1S/C9H14N2O4S.C5H11NO2/c10-9(5-16,8(14)15)11-6(12)3-1-2-4-7(11)13;1-3(2)4(6)5(7)8/h16H,1-5,10H2,(H,14,15);3-4H,6H2,1-2H3,(H,7,8)/t9-;4-/m00/s1.
What are the key properties of (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid?
(2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid has a molecular weight of 363.44 g/mol, XLogP of -0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(2,7-dioxoazepan-1-yl)-3-sulfanylpropanoic acid;(2S)-2-amino-3-methylbutanoic acid is sourced from PubChem (CID 21053788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).