2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate

C20H33N3O4 — CID 87239919

IUPAC2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(CCC(=O)NO)cc1)C(=O)OCCN(C)C
InChIInChI=1S/C20H33N3O4/c1-15(2)13-18(20(25)27-12-11-23(3)4)21-14-17-7-5-16(6-8-17)9-10-19(24)22-26/h5-8,15,18,21,26H,9-14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyKNLIGIUJIRIYJH-SFHVURJKSA-N
MW379.50 g/mol
LogP1.73
Rot. Bonds12

About 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate

2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate (PubChem CID 87239919) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
PubChem CID87239919
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NCc1ccc(CCC(=O)NO)cc1)C(=O)OCCN(C)C
InChIInChI=1S/C20H33N3O4/c1-15(2)13-18(20(25)27-12-11-23(3)4)21-14-17-7-5-16(6-8-17)9-10-19(24)22-26/h5-8,15,18,21,26H,9-14H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyKNLIGIUJIRIYJH-SFHVURJKSA-N
XLogP1.73
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

tert-butyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate
CID 25059998
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 65348249
cyclopentyl 2-cyclohexyl-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]acetate
CID 74423775
cyclopentyl 4-methyl-2-[(4-methylphenyl)methylamino]pentanoate
CID 90908653
2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-2,4-dimethylpentanoic acid
CID 46892248
2-amino-3-[4-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]phenyl]-N,N-dimethylpropanamide;hydrochloride
CID 15982710
(2S)-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
CID 156831742
N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-2-[3-[4-[2-(dimethylamino)ethoxy]phenyl]propanoylamino]-4-methylpentanamide
CID 166709325
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
CID 123438550

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
The IUPAC name of 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate (CID 87239919) is 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
The canonical SMILES for 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate is CC(C)C[C@H](NCc1ccc(CCC(=O)NO)cc1)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
The InChIKey is KNLIGIUJIRIYJH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-15(2)13-18(20(25)27-12-11-23(3)4)21-14-17-7-5-16(6-8-17)9-10-19(24)22-26/h5-8,15,18,21,26H,9-14H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate?
2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate has a molecular weight of 379.50 g/mol, XLogP of 1.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2S)-2-[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 87239919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).