2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid

C13H22N2O6S — CID 100963996

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
SMILESC=CCOC(=O)NCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O6S/c1-5-6-20-11(18)14-8-22-7-9(10(16)17)15-12(19)21-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyNBUCJYHDVQUNEL-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.57
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid (PubChem CID 100963996) has the molecular formula C13H22N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
PubChem CID100963996
Molecular FormulaC13H22N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
SMILESC=CCOC(=O)NCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N2O6S/c1-5-6-20-11(18)14-8-22-7-9(10(16)17)15-12(19)21-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,19)(H,16,17)
InChIKeyNBUCJYHDVQUNEL-UHFFFAOYSA-N
XLogP1.57
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.57
H-Bond Donors ≤ 53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
prop-2-enyl (2R)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90160706
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
CID 115942780
(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140727813
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)oxypentanoate
CID 164524876

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid (CID 100963996) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid is C=CCOC(=O)NCSCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid?
The InChIKey is NBUCJYHDVQUNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6S/c1-5-6-20-11(18)14-8-22-7-9(10(16)17)15-12(19)21-13(2,3)4/h5,9H,1,6-8H2,2-4H3,(H,14,18)(H,15,19)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid has a molecular weight of 334.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid is sourced from PubChem (CID 100963996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).