butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate

C10H20N2O3S2 — CID 88633767

IUPACbutyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate
SMILESCCCCOC(=O)NC(=O)[C@@H](N)CSCSC
InChIInChI=1S/C10H20N2O3S2/c1-3-4-5-15-10(14)12-9(13)8(11)6-17-7-16-2/h8H,3-7,11H2,1-2H3,(H,12,13,14)/t8-/m0/s1
InChIKeyMRVPAPJVEGTWTI-QMMMGPOBSA-N
MW280.41 g/mol
LogP1.42
Rot. Bonds8

About butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate

butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate (PubChem CID 88633767) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate
PubChem CID88633767
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Namebutyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate
SMILESCCCCOC(=O)NC(=O)[C@@H](N)CSCSC
InChIInChI=1S/C10H20N2O3S2/c1-3-4-5-15-10(14)12-9(13)8(11)6-17-7-16-2/h8H,3-7,11H2,1-2H3,(H,12,13,14)/t8-/m0/s1
InChIKeyMRVPAPJVEGTWTI-QMMMGPOBSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate
CID 99773101
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
butoxycarbonylcarbamic acid
CID 22136826
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
butyl N-(1-aminoethyl)carbamate
CID 87930052
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
butyl (2S)-4-methylsulfanyl-2-(propoxycarbonylamino)butanoate
CID 20836736
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
(2R)-2-amino-N-butyl-3-ethylsulfanylpropanamide
CID 13059403
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate?
The IUPAC name of butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate (CID 88633767) is butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate.
What is the SMILES notation for butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate?
The canonical SMILES for butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate is CCCCOC(=O)NC(=O)[C@@H](N)CSCSC.
What is the InChIKey of butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate?
The InChIKey is MRVPAPJVEGTWTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-3-4-5-15-10(14)12-9(13)8(11)6-17-7-16-2/h8H,3-7,11H2,1-2H3,(H,12,13,14)/t8-/m0/s1.
What are the key properties of butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate?
butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate has a molecular weight of 280.41 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate is sourced from PubChem (CID 88633767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).