(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid

C11H20N2O5S — CID 140987966

IUPAC(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid
SMILESCC(=O)N(C[C@](N)(CS)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O5S/c1-7(14)13(9(17)18-10(2,3)4)5-11(12,6-19)8(15)16/h19H,5-6,12H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyUOVVCPPNBCBKNQ-NSHDSACASA-N
MW292.36 g/mol
LogP0.48
Rot. Bonds4

About (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid

(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid (PubChem CID 140987966) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid
PubChem CID140987966
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid
SMILESCC(=O)N(C[C@](N)(CS)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O5S/c1-7(14)13(9(17)18-10(2,3)4)5-11(12,6-19)8(15)16/h19H,5-6,12H2,1-4H3,(H,15,16)/t11-/m0/s1
InChIKeyUOVVCPPNBCBKNQ-NSHDSACASA-N
XLogP0.48
TPSA109.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
(2S)-2-[chloromethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-2-(sulfanylmethyl)butanoic acid
CID 140979676
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343
(2S)-2-benzyl-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 141159334
3-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(ethylamino)propanoic acid
CID 87252145
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
tert-butyl N-(3-amino-2,3-dimethylbutan-2-yl)-N-ethylcarbamate
CID 134314514
tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214
tert-butyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 164725863
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-sulfanylpropanoic acid
CID 22879372
tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid (CID 140987966) is (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid is CC(=O)N(C[C@](N)(CS)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid?
The InChIKey is UOVVCPPNBCBKNQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-7(14)13(9(17)18-10(2,3)4)5-11(12,6-19)8(15)16/h19H,5-6,12H2,1-4H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid?
(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid is sourced from PubChem (CID 140987966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).