[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C18H27N3O4 — CID 102241841

IUPAC[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILES[H]/N=N/Cc1ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)10-15(21-17(23)25-18(3,4)5)16(22)24-14-8-6-13(7-9-14)11-20-19/h6-9,12,15,19H,10-11H2,1-5H3,(H,21,23)/b20-19+/t15-/m0/s1
InChIKeyOPCOAWNDMNMPKV-CVTQAYBASA-N
MW349.43 g/mol
LogP4.06
Rot. Bonds7

About [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 102241841) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID102241841
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILES[H]/N=N/Cc1ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)10-15(21-17(23)25-18(3,4)5)16(22)24-14-8-6-13(7-9-14)11-20-19/h6-9,12,15,19H,10-11H2,1-5H3,(H,21,23)/b20-19+/t15-/m0/s1
InChIKeyOPCOAWNDMNMPKV-CVTQAYBASA-N
XLogP4.06
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(diazenylmethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 102241842
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
CID 61428279
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
CID 46192409
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
(2,5-dihydroxypyrrol-1-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 57250912
bis(4-ethylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 90955617
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437

Frequently Asked Questions

What is the IUPAC name of [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 102241841) is [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is [H]/N=N/Cc1ccc(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is OPCOAWNDMNMPKV-CVTQAYBASA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)10-15(21-17(23)25-18(3,4)5)16(22)24-14-8-6-13(7-9-14)11-20-19/h6-9,12,15,19H,10-11H2,1-5H3,(H,21,23)/b20-19+/t15-/m0/s1.
What are the key properties of [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 349.43 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 102241841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).