propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate

C16H28N2O8S2 — CID 90381122

IUPACpropan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
SMILESCOC(=O)N[C@@H](CSSC[C@H](NC(=O)OC)C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O8S2/c1-9(2)25-13(19)11(17-15(21)23-5)7-27-28-8-12(18-16(22)24-6)14(20)26-10(3)4/h9-12H,7-8H2,1-6H3,(H,17,21)(H,18,22)/t11-,12-/m0/s1
InChIKeyCAKOZFDAQWUWMC-RYUDHWBXSA-N
MW440.54 g/mol
LogP1.72
Rot. Bonds11

About propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate

propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate (PubChem CID 90381122) has the molecular formula C16H28N2O8S2 and a molecular weight of 440.54 g/mol. Its IUPAC name is propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
PubChem CID90381122
Molecular FormulaC16H28N2O8S2
Molecular Weight440.54 g/mol
Exact Mass440.13
IUPAC Namepropan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate
SMILESCOC(=O)N[C@@H](CSSC[C@H](NC(=O)OC)C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O8S2/c1-9(2)25-13(19)11(17-15(21)23-5)7-27-28-8-12(18-16(22)24-6)14(20)26-10(3)4/h9-12H,7-8H2,1-6H3,(H,17,21)(H,18,22)/t11-,12-/m0/s1
InChIKeyCAKOZFDAQWUWMC-RYUDHWBXSA-N
XLogP1.72
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl (2S)-3-amino-2-(propan-2-yloxycarbonylamino)propanoate
CID 87499575
propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141230697
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 3-[[3-methoxy-2-[(4-methyl-2-oxopentanoyl)amino]-3-oxopropyl]disulfanyl]-2-[(4-methyl-2-oxopentanoyl)amino]propanoate
CID 53379536
methyl (2R)-2-[(2-aminoacetyl)amino]-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate;dihydrochloride
CID 57341762
methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate?
The IUPAC name of propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate (CID 90381122) is propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate?
The canonical SMILES for propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate is COC(=O)N[C@@H](CSSC[C@H](NC(=O)OC)C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate?
The InChIKey is CAKOZFDAQWUWMC-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H28N2O8S2/c1-9(2)25-13(19)11(17-15(21)23-5)7-27-28-8-12(18-16(22)24-6)14(20)26-10(3)4/h9-12H,7-8H2,1-6H3,(H,17,21)(H,18,22)/t11-,12-/m0/s1.
What are the key properties of propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate?
propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate has a molecular weight of 440.54 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-(methoxycarbonylamino)-3-[[(2R)-2-(methoxycarbonylamino)-3-oxo-3-propan-2-yloxypropyl]disulfanyl]propanoate is sourced from PubChem (CID 90381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).