(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid

C9H17NO4SSe — CID 87596753

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
SMILESC[Se]N(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O
InChIInChI=1S/C9H17NO4SSe/c1-9(2,3)14-8(13)10(16-4)6(5-15)7(11)12/h6,15H,5H2,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyZUITZGWXSGCDGO-LURJTMIESA-N
MW314.27 g/mol
LogP1.27
Rot. Bonds4

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid (PubChem CID 87596753) has the molecular formula C9H17NO4SSe and a molecular weight of 314.27 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
PubChem CID87596753
Molecular FormulaC9H17NO4SSe
Molecular Weight314.27 g/mol
Exact Mass315.00
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid
SMILESC[Se]N(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O
InChIInChI=1S/C9H17NO4SSe/c1-9(2,3)14-8(13)10(16-4)6(5-15)7(11)12/h6,15H,5H2,1-4H3,(H,11,12)/t6-/m0/s1
InChIKeyZUITZGWXSGCDGO-LURJTMIESA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylsulfanylamino]-3-sulfanylpropanoic acid
CID 88817374
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]-3-sulfanylpropanoic acid
CID 87312954
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175182168
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-phenylphenyl)methyl]amino]-3-sulfanylpropanoic acid
CID 87312522
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
(2R)-4-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 124709937
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioic acid
CID 175964949

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid (CID 87596753) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid is C[Se]N(C(=O)OC(C)(C)C)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid?
The InChIKey is ZUITZGWXSGCDGO-LURJTMIESA-N. The full InChI is InChI=1S/C9H17NO4SSe/c1-9(2,3)14-8(13)10(16-4)6(5-15)7(11)12/h6,15H,5H2,1-4H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid has a molecular weight of 314.27 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-methylselanylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 87596753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).