tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate

C20H32N2O4 — CID 25059998

IUPACtert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(CCC(=O)NO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-14(2)12-17(19(24)26-20(3,4)5)21-13-16-8-6-15(7-9-16)10-11-18(23)22-25/h6-9,14,17,21,25H,10-13H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKeyURMXPCVXGIBJBY-KRWDZBQOSA-N
MW364.49 g/mol
LogP2.97
Rot. Bonds9

About tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate

tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate (PubChem CID 25059998) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
PubChem CID25059998
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Nametert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(CCC(=O)NO)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O4/c1-14(2)12-17(19(24)26-20(3,4)5)21-13-16-8-6-15(7-9-16)10-11-18(23)22-25/h6-9,14,17,21,25H,10-13H2,1-5H3,(H,22,23)/t17-/m0/s1
InChIKeyURMXPCVXGIBJBY-KRWDZBQOSA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 87239919
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-2,4-dimethylpentanoic acid
CID 46892248
tert-butyl 2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]-4-methylpentanoate
CID 67347167
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
(2S)-4-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-phenylbutan-2-yl]amino]pentanoic acid
CID 15172723
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl (2R)-4-methyl-2-(quinolin-8-ylmethylamino)pentanoate
CID 75380269

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate (CID 25059998) is tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate is CC(C)C[C@H](NCc1ccc(CCC(=O)NO)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
The InChIKey is URMXPCVXGIBJBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-14(2)12-17(19(24)26-20(3,4)5)21-13-16-8-6-15(7-9-16)10-11-18(23)22-25/h6-9,14,17,21,25H,10-13H2,1-5H3,(H,22,23)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate has a molecular weight of 364.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 25059998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).