2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid

C14H27NO5S — CID 115942780

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
SMILESCC(C)(C)OCCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO5S/c1-13(2,3)19-7-8-21-9-10(11(16)17)15-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,18)(H,16,17)
InChIKeyUUMWEVCKLOYWCT-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.51
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid (PubChem CID 115942780) has the molecular formula C14H27NO5S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
PubChem CID115942780
Molecular FormulaC14H27NO5S
Molecular Weight321.44 g/mol
Exact Mass321.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid
SMILESCC(C)(C)OCCSCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO5S/c1-13(2,3)19-7-8-21-9-10(11(16)17)15-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,18)(H,16,17)
InChIKeyUUMWEVCKLOYWCT-UHFFFAOYSA-N
XLogP2.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid with MolForge

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Related Compounds

3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
3-[3-(dimethylamino)propylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 114525475
3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 65253659
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
3-(5-cyano-5-methylhexyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106710674
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2R)-3-(methoxycarbonyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 13367329
2-[[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylmethyl]butanedioic acid
CID 176910786
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(prop-2-enoxycarbonylamino)methylsulfanyl]propanoic acid
CID 100963996
(2S)-4-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 129370818

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid (CID 115942780) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid is CC(C)(C)OCCSCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid?
The InChIKey is UUMWEVCKLOYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO5S/c1-13(2,3)19-7-8-21-9-10(11(16)17)15-12(18)20-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid has a molecular weight of 321.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 115942780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).