(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C15H28N2O9S — CID 118524266

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C15H28N2O9S/c1-14(2,3)25-7-10(12(19)20)17(13(21)26-15(4,5)6)11(18)9(16)8-27(22,23)24/h9-10H,7-8,16H2,1-6H3,(H,19,20)(H,22,23,24)/t9-,10-/m0/s1
InChIKeyZDCBNZSIXFRBJD-UWVGGRQHSA-N
MW412.46 g/mol
LogP0.23
Rot. Bonds7

About (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 118524266) has the molecular formula C15H28N2O9S and a molecular weight of 412.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID118524266
Molecular FormulaC15H28N2O9S
Molecular Weight412.46 g/mol
Exact Mass412.15
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C15H28N2O9S/c1-14(2,3)25-7-10(12(19)20)17(13(21)26-15(4,5)6)11(18)9(16)8-27(22,23)24/h9-10H,7-8,16H2,1-6H3,(H,19,20)(H,22,23,24)/t9-,10-/m0/s1
InChIKeyZDCBNZSIXFRBJD-UWVGGRQHSA-N
XLogP0.23
TPSA173.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 175964949
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoic acid;chloromethane
CID 160898573
fermium;2-[methyl(oxomethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 166481882
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2-methylpropan-2-yl)oxycarbonyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87709759
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfonylbutanoic acid
CID 21476315

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 118524266) is (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(=O)[C@@H](N)CS(=O)(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is ZDCBNZSIXFRBJD-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H28N2O9S/c1-14(2,3)25-7-10(12(19)20)17(13(21)26-15(4,5)6)11(18)9(16)8-27(22,23)24/h9-10H,7-8,16H2,1-6H3,(H,19,20)(H,22,23,24)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 412.46 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfopropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 118524266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).