(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C15H20N2O6 — CID 147395256

IUPAC(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](NOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-15(2,3)22-14(21)16-9-11(12(18)19)17-23-13(20)10-7-5-4-6-8-10/h4-8,11,17H,9H2,1-3H3,(H,16,21)(H,18,19)/t11-/m0/s1
InChIKeyDNRBZQMYXXSNJD-NSHDSACASA-N
MW324.33 g/mol
LogP1.33
Rot. Bonds6

About (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 147395256) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID147395256
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC[C@H](NOC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-15(2,3)22-14(21)16-9-11(12(18)19)17-23-13(20)10-7-5-4-6-8-10/h4-8,11,17H,9H2,1-3H3,(H,16,21)(H,18,19)/t11-/m0/s1
InChIKeyDNRBZQMYXXSNJD-NSHDSACASA-N
XLogP1.33
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[(2S)-1-methoxy-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoheptan-2-yl]amino] benzoate
CID 163764546
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
[[(2S)-5,5,5-trifluoro-4-hydroxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino] benzoate
CID 162621077
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
2-(benzenesulfonamido)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 67601329
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
CID 123944877
CID 162139404
CID 162139404
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 147395256) is (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC[C@H](NOC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DNRBZQMYXXSNJD-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O6/c1-15(2,3)22-14(21)16-9-11(12(18)19)17-23-13(20)10-7-5-4-6-8-10/h4-8,11,17H,9H2,1-3H3,(H,16,21)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 147395256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).