[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate

C21H21N3O5 — CID 10927357

IUPAC[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H21N3O5/c1-15(25)28-12-11-19(20(26)23-18-9-7-16(13-22)8-10-18)24-21(27)29-14-17-5-3-2-4-6-17/h2-10,19H,11-12,14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyBGFYTHZJQLCLEG-IBGZPJMESA-N
MW395.42 g/mol
LogP2.74
Rot. Bonds8

About [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate

[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate (PubChem CID 10927357) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate.

Molecular Properties

Compound Name[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
PubChem CID10927357
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H21N3O5/c1-15(25)28-12-11-19(20(26)23-18-9-7-16(13-22)8-10-18)24-21(27)29-14-17-5-3-2-4-6-17/h2-10,19H,11-12,14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyBGFYTHZJQLCLEG-IBGZPJMESA-N
XLogP2.74
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[(2S)-1-anilino-4-hydroxy-1-oxobutan-2-yl]carbamate
CID 126615842
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
(4R)-5-[5-(4-cyanophenyl)pent-4-ynylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 54356074
benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 78769011
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate?
The IUPAC name of [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate (CID 10927357) is [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate.
What is the SMILES notation for [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate?
The canonical SMILES for [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate is CC(=O)OCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate?
The InChIKey is BGFYTHZJQLCLEG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O5/c1-15(25)28-12-11-19(20(26)23-18-9-7-16(13-22)8-10-18)24-21(27)29-14-17-5-3-2-4-6-17/h2-10,19H,11-12,14H2,1H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate?
[(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate has a molecular weight of 395.42 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-cyanoanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl] acetate is sourced from PubChem (CID 10927357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).