(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H16N4O4 — CID 155209949

IUPAC(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H16N4O4/c1-5(12-13-10)6(7(14)15)11-8(16)17-9(2,3)4/h5-6H,1-4H3,(H,11,16)(H,14,15)/t5-,6-/m0/s1
InChIKeyHRDKVESYURXDRI-WDSKDSINSA-N
MW244.25 g/mol
LogP1.66
Rot. Bonds4

About (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 155209949) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID155209949
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H16N4O4/c1-5(12-13-10)6(7(14)15)11-8(16)17-9(2,3)4/h5-6H,1-4H3,(H,11,16)(H,14,15)/t5-,6-/m0/s1
InChIKeyHRDKVESYURXDRI-WDSKDSINSA-N
XLogP1.66
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
3-(methoxyamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11322610
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 155209949) is (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@H](N=[N+]=[N-])[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is HRDKVESYURXDRI-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-5(12-13-10)6(7(14)15)11-8(16)17-9(2,3)4/h5-6H,1-4H3,(H,11,16)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 155209949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).