butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate

C14H28N2O4S2 — CID 87067762

IUPACbutyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OCCCC
InChIInChI=1S/C14H28N2O4S2/c1-3-5-7-19-13(17)11(15)9-21-22-10-12(16)14(18)20-8-6-4-2/h11-12H,3-10,15-16H2,1-2H3/t11-,12-/m0/s1
InChIKeyDQZMWKCUEHXYCE-RYUDHWBXSA-N
MW352.52 g/mol
LogP1.71
Rot. Bonds13

About butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate

butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 87067762) has the molecular formula C14H28N2O4S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namebutyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID87067762
Molecular FormulaC14H28N2O4S2
Molecular Weight352.52 g/mol
Exact Mass352.15
IUPAC Namebutyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OCCCC
InChIInChI=1S/C14H28N2O4S2/c1-3-5-7-19-13(17)11(15)9-21-22-10-12(16)14(18)20-8-6-4-2/h11-12H,3-10,15-16H2,1-2H3/t11-,12-/m0/s1
InChIKeyDQZMWKCUEHXYCE-RYUDHWBXSA-N
XLogP1.71
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

tetradecyl (2R)-2-amino-3-[[(2R)-2-amino-3-oxo-3-tetradecoxypropyl]disulfanyl]propanoate
CID 87067537
dodecyl 2-amino-3-[(2-amino-3-dodecoxy-3-oxopropyl)disulfanyl]propanoate
CID 87067538
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
dodecyl 2-amino-3-[[2-(diacetylamino)-3-dodecoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067771
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
heptyl 2-amino-3-hydroxypropanoate
CID 14657672
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
dodecyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
CID 146680818
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
decyl 2-aminobutanoate
CID 5124907

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate (CID 87067762) is butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate is CCCCOC(=O)[C@@H](N)CSSC[C@H](N)C(=O)OCCCC.
What is the InChIKey of butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is DQZMWKCUEHXYCE-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N2O4S2/c1-3-5-7-19-13(17)11(15)9-21-22-10-12(16)14(18)20-8-6-4-2/h11-12H,3-10,15-16H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate?
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 352.52 g/mol, XLogP of 1.71, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 87067762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).