(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one

C12H14ClN5O — CID 157144853

IUPAC(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
SMILESC[C@H](N)C(=O)CCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C12H14ClN5O/c1-8(14)12(19)5-2-9-6-10(13)3-4-11(9)18-7-15-16-17-18/h3-4,6-8H,2,5,14H2,1H3/t8-/m0/s1
InChIKeyWIDZUFUTIZUMHJ-QMMMGPOBSA-N
MW279.73 g/mol
LogP1.16
Rot. Bonds5

About (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one

(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one (PubChem CID 157144853) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one.

Molecular Properties

Compound Name(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
PubChem CID157144853
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one
SMILESC[C@H](N)C(=O)CCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C12H14ClN5O/c1-8(14)12(19)5-2-9-6-10(13)3-4-11(9)18-7-15-16-17-18/h3-4,6-8H,2,5,14H2,1H3/t8-/m0/s1
InChIKeyWIDZUFUTIZUMHJ-QMMMGPOBSA-N
XLogP1.16
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;[5-chloro-2-(tetrazol-1-yl)phenyl]methanamine
CID 68844112
(2,5-dioxopyrrolidin-1-yl) 3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoate
CID 163619946
tert-butyl (2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoyl]azetidine-1-carboxylate
CID 160702453
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
CID 66938341
(3S)-3-[5-chloro-4-(4-methylphenyl)-1H-imidazol-2-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]propanoic acid
CID 59559805
1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propyl]-4-methylpiperazine
CID 170863355
(2S,3R)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methylpyrrolidine-2-carboxamide
CID 90881973
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(3S)-2-[(2R)-2-cyclopentyl-2-hydroxyacetyl]-1,2-oxazolidin-3-yl]propan-1-one
CID 58287727
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxobutan-2-yl]-4,4-dimethylpentanamide
CID 58760153
ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate
CID 174614036

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one?
The IUPAC name of (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one (CID 157144853) is (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one.
What is the SMILES notation for (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one?
The canonical SMILES for (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one is C[C@H](N)C(=O)CCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one?
The InChIKey is WIDZUFUTIZUMHJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14ClN5O/c1-8(14)12(19)5-2-9-6-10(13)3-4-11(9)18-7-15-16-17-18/h3-4,6-8H,2,5,14H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one?
(4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one has a molecular weight of 279.73 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[5-chloro-2-(tetrazol-1-yl)phenyl]pentan-3-one is sourced from PubChem (CID 157144853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).