(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid

C11H20N2O6S2 — CID 87325400

IUPAC(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O6S2/c1-11(2,3)19-10(18)13-7(9(16)17)5-21-20-4-6(12)8(14)15/h6-7H,4-5,12H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyBSGZDDDWQXATDI-BQBZGAKWSA-N
MW340.42 g/mol
LogP0.76
Rot. Bonds8

About (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid

(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid (PubChem CID 87325400) has the molecular formula C11H20N2O6S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
PubChem CID87325400
Molecular FormulaC11H20N2O6S2
Molecular Weight340.42 g/mol
Exact Mass340.08
IUPAC Name(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C11H20N2O6S2/c1-11(2,3)19-10(18)13-7(9(16)17)5-21-20-4-6(12)8(14)15/h6-7H,4-5,12H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t6-,7-/m0/s1
InChIKeyBSGZDDDWQXATDI-BQBZGAKWSA-N
XLogP0.76
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
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
(2R)-3-(methoxycarbonyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 13367329
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
(1-aminoethylideneamino) 2-amino-3-[[(2R)-3-(1-aminoethylideneamino)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 91014089
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(prop-2-ynylamino)propyl]disulfanyl]-1-oxo-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 102083181
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid (CID 87325400) is (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid?
The InChIKey is BSGZDDDWQXATDI-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H20N2O6S2/c1-11(2,3)19-10(18)13-7(9(16)17)5-21-20-4-6(12)8(14)15/h6-7H,4-5,12H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid?
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid has a molecular weight of 340.42 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 87325400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).