2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C11H18N4O5 — CID 175139557

IUPAC2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)[C@@H]1COC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18N4O5/c1-11(2,3)20-10(18)13-8(9(16)17)6-4-19-5-7(6)14-15-12/h6-8H,4-5H2,1-3H3,(H,13,18)(H,16,17)/t6-,7-,8?/m1/s1
InChIKeyWWFBBLXSQPFYBC-GCJDJSOWSA-N
MW286.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 175139557) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID175139557
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Name2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)[C@@H]1COC[C@H]1N=[N+]=[N-]
InChIInChI=1S/C11H18N4O5/c1-11(2,3)20-10(18)13-8(9(16)17)6-4-19-5-7(6)14-15-12/h6-8H,4-5H2,1-3H3,(H,13,18)(H,16,17)/t6-,7-,8?/m1/s1
InChIKeyWWFBBLXSQPFYBC-GCJDJSOWSA-N
XLogP1.29
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[(3R,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 166728601
2-[(1S,2R)-2-hydroxycyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 166728593
cis-(3S,4R)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 170910638
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(thietan-3-yl)acetic acid
CID 127020869
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143
tert-butyl N-(3-azidocyclohexyl)carbamate
CID 91472138
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
tert-butyl N-(2-azido-4-hydroxycyclohexyl)carbamate
CID 151269227
(2R)-2-(methoxycarbonylamino)-2-(oxetan-3-yl)acetic acid
CID 86330213
cesium;carbanide;2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 156707801
(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 155209949
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 175139557) is 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)[C@@H]1COC[C@H]1N=[N+]=[N-].
What is the InChIKey of 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is WWFBBLXSQPFYBC-GCJDJSOWSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-11(2,3)20-10(18)13-8(9(16)17)6-4-19-5-7(6)14-15-12/h6-8H,4-5H2,1-3H3,(H,13,18)(H,16,17)/t6-,7-,8?/m1/s1.
What are the key properties of 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 286.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-azidooxolan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 175139557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).