(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid

C13H27N3O3S2 — CID 175700271

IUPAC(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid
SMILESCC(C)(C)SSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H27N3O3S2/c1-13(2,3)21-20-8-9(15)11(17)16-10(12(18)19)6-4-5-7-14/h9-10H,4-8,14-15H2,1-3H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyDIWOXNWZTRBRLO-UWVGGRQHSA-N
MW337.51 g/mol
LogP1.19
Rot. Bonds10

About (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid (PubChem CID 175700271) has the molecular formula C13H27N3O3S2 and a molecular weight of 337.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid
PubChem CID175700271
Molecular FormulaC13H27N3O3S2
Molecular Weight337.51 g/mol
Exact Mass337.15
IUPAC Name(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid
SMILESCC(C)(C)SSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C13H27N3O3S2/c1-13(2,3)21-20-8-9(15)11(17)16-10(12(18)19)6-4-5-7-14/h9-10H,4-8,14-15H2,1-3H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyDIWOXNWZTRBRLO-UWVGGRQHSA-N
XLogP1.19
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2,6-diaminohexanoylamino)pentanoic acid
CID 71340044
(2S)-6-amino-2-[[(2R)-2,3-diaminopropanoyl]amino]hexanoic acid;trihydrochloride
CID 11949492
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 125032952
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899
6-amino-2-[[(2S)-2-aminoheptanoyl]amino]hexanoic acid
CID 126760734
6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoic acid
CID 19900079
(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide
CID 101197561
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640
(2S)-6-amino-2-[[(2R)-2-amino-4-carboxybutanoyl]amino]hexanoic acid
CID 90943768
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid (CID 175700271) is (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid is CC(C)(C)SSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid?
The InChIKey is DIWOXNWZTRBRLO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H27N3O3S2/c1-13(2,3)21-20-8-9(15)11(17)16-10(12(18)19)6-4-5-7-14/h9-10H,4-8,14-15H2,1-3H3,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid has a molecular weight of 337.51 g/mol, XLogP of 1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-2-amino-3-(tert-butyldisulfanyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175700271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).