(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid

C11H17NO4 — CID 11218414

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
SMILESC#CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-6-7-12(8(2)9(13)14)10(15)16-11(3,4)5/h1,8H,7H2,2-5H3,(H,13,14)/t8-/m0/s1
InChIKeyOXQZYYULNDNDLV-QMMMGPOBSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid (PubChem CID 11218414) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
PubChem CID11218414
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
SMILESC#CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C11H17NO4/c1-6-7-12(8(2)9(13)14)10(15)16-11(3,4)5/h1,8H,7H2,2-5H3,(H,13,14)/t8-/m0/s1
InChIKeyOXQZYYULNDNDLV-QMMMGPOBSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]propanoic acid
CID 46737277
2-[(2-methylpropan-2-yl)oxycarbonyl-(4-oxopentyl)amino]propanoic acid
CID 22008880
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]propanoic acid
CID 101156080
tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate
CID 134858146
(2S)-2-[[(3S)-3-hydroxy-4-methoxybutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 138483692
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoic acid
CID 10495701
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 146192524
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362
2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
CID 82045233
tert-butyl N-hydroxy-N-(3-oxopentan-2-yl)carbamate
CID 87963797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid (CID 11218414) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid is C#CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
The InChIKey is OXQZYYULNDNDLV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4/c1-6-7-12(8(2)9(13)14)10(15)16-11(3,4)5/h1,8H,7H2,2-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid is sourced from PubChem (CID 11218414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).