methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H21N2O6- — CID 122626265

IUPACmethyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N([O-])O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12,20H,9H2,1-4H3,(H,16,19)/q-1/t12-/m0/s1
InChIKeyUBICLIHIBGFRJV-LBPRGKRZSA-N
MW325.34 g/mol
LogP1.99
Rot. Bonds5

About methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 122626265) has the molecular formula C15H21N2O6- and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID122626265
Molecular FormulaC15H21N2O6-
Molecular Weight325.34 g/mol
Exact Mass325.14
IUPAC Namemethyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N([O-])O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H21N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12,20H,9H2,1-4H3,(H,16,19)/q-1/t12-/m0/s1
InChIKeyUBICLIHIBGFRJV-LBPRGKRZSA-N
XLogP1.99
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
CID 21143109
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 122626265) is methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(N([O-])O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is UBICLIHIBGFRJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N2O6/c1-15(2,3)23-14(19)16-12(13(18)22-4)9-10-5-7-11(8-6-10)17(20)21/h5-8,12,20H,9H2,1-4H3,(H,16,19)/q-1/t12-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 325.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[hydroxy(oxido)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 122626265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).