(2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid

C11H20N2O4 — CID 107840726

IUPAC(2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESC=CCN(C(=O)NC[C@H](O)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20N2O4/c1-5-6-13(11(2,3)4)10(17)12-7-8(14)9(15)16/h5,8,14H,1,6-7H2,2-4H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyPGPUHRJMOZBFRB-QMMMGPOBSA-N
MW244.29 g/mol
LogP0.43
Rot. Bonds5

About (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107840726) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID107840726
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESC=CCN(C(=O)NC[C@H](O)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20N2O4/c1-5-6-13(11(2,3)4)10(17)12-7-8(14)9(15)16/h5,8,14H,1,6-7H2,2-4H3,(H,12,17)(H,15,16)/t8-/m0/s1
InChIKeyPGPUHRJMOZBFRB-QMMMGPOBSA-N
XLogP0.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[tert-butyl(prop-2-enyl)carbamoyl]amino]hexanoic acid
CID 82848938
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
2-hydroxy-3-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 66167993
3-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66167992
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
(2S)-2-hydroxy-4-[[prop-2-enyl(propyl)carbamoyl]amino]butanoic acid
CID 107840714
3-(tert-butylamino)-2-hydroxypropanoic acid
CID 83694818
3-[[butyl(methyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 66166113
(2S)-2-hydroxy-3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 107839205
(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbothioylamino]propanoic acid
CID 143974354
(2S)-2-hydroxy-3-[[piperidin-4-yl(propyl)carbamoyl]amino]propanoic acid
CID 107838747
2-hydroxy-3-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]propanoic acid
CID 66167409

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 107840726) is (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid is C=CCN(C(=O)NC[C@H](O)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is PGPUHRJMOZBFRB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-6-13(11(2,3)4)10(17)12-7-8(14)9(15)16/h5,8,14H,1,6-7H2,2-4H3,(H,12,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[tert-butyl(prop-2-enyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107840726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).