2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid

C12H21NO9S — CID 146336297

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid
SMILESCC(OC(=O)CCS(=O)(=O)O)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO9S/c1-7(21-8(14)5-6-23(18,19)20)9(10(15)16)13-11(17)22-12(2,3)4/h7,9H,5-6H2,1-4H3,(H,13,17)(H,15,16)(H,18,19,20)
InChIKeyGTYSEKDEDILZKG-UHFFFAOYSA-N
MW355.37 g/mol
LogP0.17
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid (PubChem CID 146336297) has the molecular formula C12H21NO9S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid
PubChem CID146336297
Molecular FormulaC12H21NO9S
Molecular Weight355.37 g/mol
Exact Mass355.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid
SMILESCC(OC(=O)CCS(=O)(=O)O)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO9S/c1-7(21-8(14)5-6-23(18,19)20)9(10(15)16)13-11(17)22-12(2,3)4/h7,9H,5-6H2,1-4H3,(H,13,17)(H,15,16)(H,18,19,20)
InChIKeyGTYSEKDEDILZKG-UHFFFAOYSA-N
XLogP0.17
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-methoxysulfonylpropanoyloxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146336258
(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87910143
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
3-(methoxyamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11322610

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid (CID 146336297) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid is CC(OC(=O)CCS(=O)(=O)O)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid?
The InChIKey is GTYSEKDEDILZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO9S/c1-7(21-8(14)5-6-23(18,19)20)9(10(15)16)13-11(17)22-12(2,3)4/h7,9H,5-6H2,1-4H3,(H,13,17)(H,15,16)(H,18,19,20).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid has a molecular weight of 355.37 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid is sourced from PubChem (CID 146336297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).